20266 lines
1001 KiB
Plaintext
20266 lines
1001 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) : Fri Jan 24 18:36:37 2020
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Host name : nazare051.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-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-pVQZ
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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 1.900
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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-pVQZ"
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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 0.95000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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||
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||
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Isotopic Masses
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---------------
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||
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||
N _1 14.003074
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||
N _2 14.003074
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||
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||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
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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
|
||
|
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Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
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N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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||
----------------------------------------------------------------------
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total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
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Threshold for neglecting AO integrals: 1.00D-12
|
||
|
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|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
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||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
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||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
|
||
|
||
|
||
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: 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.077874 0.000000 1.000000 0.000000
|
||
IC 7.077874 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 71402.65 MHz ( 2.381736 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.789473684211 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
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 s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.42 seconds
|
||
Total CPU time used in HERMIT: 2.61 seconds
|
||
Total wall time used in HERMIT: 0.66 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
|
||
-15.723382 -1.394222 -0.453891
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.667020
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.705435 -0.804733 -0.195938
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.350380
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.350380
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -108.549882992 3.55D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.005070
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.958441992 7.70D-01 -4.09D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.987318
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.978677821 1.35D-01 -2.02D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995582
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.980079637 2.99D-02 -1.40D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995004
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.980162629 4.04D-03 -8.30D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995240
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.980164492 4.01D-04 -1.86D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995228
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.980164507 4.65D-05 -1.45D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995233
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.980164507 7.94D-06 -2.49D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995232
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.980164507 8.50D-07 -8.24D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.980164507243 8.50D-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 -15.64851501 -1.53854683 -0.64187438 0.28796403 0.39181508
|
||
0.76704591 1.08020397 1.24254901 1.65188132 2.53341688
|
||
2.65054054 3.02431699 3.04787902 3.41466137 4.85349150
|
||
6.66247433 6.87909462 7.11492197 7.24719005 8.71994659
|
||
8.82518509 9.01753523 9.05775951
|
||
|
||
2 B3u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
|
||
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
|
||
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
|
||
25.92545109
|
||
|
||
3 B2u -0.65668519 0.34341174 1.08114478 1.32975365 2.44536636
|
||
2.73280089 3.14594715 3.70038245 6.69704557 7.37106860
|
||
8.64851831 8.70335090 8.80305977 10.62920989 11.89023504
|
||
25.92545109
|
||
|
||
4 B1g 0.76704591 2.53341688 3.02431699 6.87909462 7.24719005
|
||
8.82518509 9.01753523 10.45525714
|
||
|
||
5 B1u -15.64201615 -0.74764545 0.28155048 0.59416352 0.95328659
|
||
1.15116921 1.33106612 1.72106335 2.64473694 3.08076813
|
||
3.34336097 3.56764713 3.85326105 4.65535127 6.33760040
|
||
7.10682244 7.43569623 8.42923054 8.89840218 9.55008161
|
||
9.58998262 10.85451801
|
||
|
||
6 B2g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
|
||
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
|
||
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
|
||
26.91474335
|
||
|
||
7 B3g 0.19487563 0.53573564 1.35323828 1.74198957 2.95369159
|
||
3.00093696 3.44927829 5.15626129 7.68850003 8.45604929
|
||
8.84888123 8.96465234 10.06483419 13.25230779 19.11336966
|
||
26.91474335
|
||
|
||
8 Au 1.15116921 3.08076813 3.85326105 7.43569623 8.42923054
|
||
9.58998262 10.85451801 12.36275779
|
||
|
||
E(LUMO) : 0.19487563 au (symmetry 7)
|
||
- E(HOMO) : -0.64187438 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.83675001 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.557 0.298
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.980164507243
|
||
@ Nuclear repulsion: 25.789473684211
|
||
@ Electronic energy: -134.769638191453
|
||
|
||
@ Final gradient norm: 0.000000850486
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 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 0.7088 -0.0139 0.0030 0.0902 -0.0055 0.0000 0.1506
|
||
2 N :s 0.0103 0.6691 0.2272 0.1049 0.0143 -0.0000 0.9438
|
||
3 N :s 0.0002 0.0059 -0.0287 -0.8332 0.3697 0.0000 -2.1252
|
||
4 N :s -0.0045 -0.1121 0.0625 -0.1736 0.2020 -0.0000 0.7816
|
||
5 N :s -0.0037 -0.1412 0.2166 3.1500 -0.4270 -0.0000 3.2492
|
||
6 N :pz -0.0089 -0.4069 0.7156 -0.1725 -0.1629 -0.0000 -0.1175
|
||
7 N :pz 0.0038 0.0052 -0.0025 0.2221 0.4654 -0.0000 -0.1461
|
||
8 N :pz 0.0043 0.1381 -0.1226 -0.9406 -2.3353 0.0000 1.4846
|
||
9 N :pz 0.0021 0.0880 -0.0760 0.1101 2.0133 0.0000 -1.5501
|
||
10 N :dxx -0.0006 -0.0008 0.0015 -0.0310 0.0067 -0.0791 -0.0678
|
||
11 N :dyy -0.0006 -0.0008 0.0015 -0.0310 0.0067 0.0791 -0.0678
|
||
12 N :dzz -0.0007 0.0061 -0.0035 -0.0235 -0.0073 -0.0000 0.0109
|
||
13 N :dxx -0.0001 -0.0077 0.0048 -0.0491 -0.0042 0.3473 -0.0883
|
||
14 N :dyy -0.0001 -0.0077 0.0048 -0.0491 -0.0042 -0.3473 -0.0883
|
||
15 N :dzz 0.0023 0.0170 -0.0194 -0.1095 0.1249 0.0000 -0.4655
|
||
16 N :dxx 0.0001 -0.0006 -0.0108 -0.5914 0.2166 -0.3219 -1.2932
|
||
17 N :dyy 0.0001 -0.0006 -0.0108 -0.5914 0.2166 0.3219 -1.2932
|
||
18 N :dzz 0.0002 0.0062 -0.0144 -0.5805 -0.0799 0.0000 -0.1859
|
||
19 N :fxxz -0.0001 -0.0002 -0.0004 0.0075 0.0147 0.0023 -0.0044
|
||
20 N :fyyz -0.0001 -0.0002 -0.0004 0.0075 0.0147 -0.0023 -0.0044
|
||
21 N :fzzz -0.0002 -0.0023 0.0015 0.0063 0.0113 -0.0000 -0.0022
|
||
22 N :fxxz -0.0000 -0.0045 0.0040 0.1029 0.2319 -0.0016 -0.0911
|
||
23 N :fyyz -0.0000 -0.0045 0.0040 0.1029 0.2319 0.0016 -0.0911
|
||
24 N :fzzz -0.0002 -0.0067 0.0053 0.0962 0.2945 -0.0000 -0.2734
|
||
25 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 -0.0332 -0.0253
|
||
26 N :g500 -0.0001 0.0008 -0.0006 -0.0196 0.0086 -0.0000 -0.0505
|
||
27 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 -0.0344 -0.0211
|
||
28 N :g500 -0.0001 0.0004 -0.0003 -0.0098 0.0043 0.0332 -0.0253
|
||
29 N :g500 -0.0004 0.0000 0.0007 -0.0156 0.0007 0.0344 -0.0211
|
||
30 N :g500 -0.0002 0.0000 0.0003 -0.0031 -0.0085 -0.0000 0.0239
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1735 -0.0745 0.0000 0.1847 -0.0000 0.3695
|
||
2 N :s 0.9995 -0.3401 0.0000 0.4505 -0.0000 0.8841
|
||
3 N :s -0.8816 -0.3330 -0.0000 -4.8759 -0.0000 -3.3333
|
||
4 N :s 2.2827 -3.7652 0.0000 5.1363 0.0000 6.6517
|
||
5 N :s 1.7444 0.9076 0.0000 2.3985 0.0000 1.9596
|
||
6 N :pz 0.5172 0.3514 -0.0000 0.0521 0.0000 -0.3382
|
||
7 N :pz 0.6304 3.6445 0.0000 -0.3485 0.0000 0.2025
|
||
8 N :pz -3.4049 -13.7852 0.0000 3.4308 -0.0000 -2.0163
|
||
9 N :pz 1.2620 -0.4454 -0.0000 -1.3620 0.0000 0.7181
|
||
10 N :dxx -0.0377 -0.0014 0.1301 -0.1020 0.1419 -0.1300
|
||
11 N :dyy -0.0377 -0.0014 -0.1301 -0.1020 -0.1419 -0.1300
|
||
12 N :dzz -0.0868 0.1292 0.0000 0.0206 -0.0000 -0.1921
|
||
13 N :dxx -0.1094 0.1444 -0.8571 -0.1209 -0.9896 -0.3655
|
||
14 N :dyy -0.1094 0.1444 0.8571 -0.1209 0.9896 -0.3655
|
||
15 N :dzz 0.1572 -0.9678 -0.0000 -1.3861 -0.0000 0.2884
|
||
16 N :dxx -0.4387 -0.5507 0.2223 -1.3393 0.1816 -0.8321
|
||
17 N :dyy -0.4387 -0.5507 -0.2223 -1.3393 -0.1816 -0.8321
|
||
18 N :dzz -1.5852 2.2406 -0.0000 0.0838 0.0000 -1.7535
|
||
19 N :fxxz 0.0233 0.0696 -0.0200 -0.0231 0.0293 0.0273
|
||
20 N :fyyz 0.0233 0.0696 0.0200 -0.0231 -0.0293 0.0273
|
||
21 N :fzzz 0.0148 0.0870 0.0000 -0.0028 0.0000 0.0142
|
||
22 N :fxxz 0.3279 1.5662 0.2209 -0.3141 -0.2477 0.2652
|
||
23 N :fyyz 0.3279 1.5662 -0.2209 -0.3141 0.2477 0.2652
|
||
24 N :fzzz 0.4922 1.2900 -0.0000 -0.8535 0.0000 0.5753
|
||
25 N :g500 -0.0088 -0.0109 0.0632 -0.0506 0.0673 -0.0342
|
||
26 N :g500 -0.0177 -0.0218 0.0000 -0.1011 0.0000 -0.0684
|
||
27 N :g500 -0.0359 0.0505 0.0690 -0.0272 0.0602 -0.1052
|
||
28 N :g500 -0.0088 -0.0109 -0.0632 -0.0506 -0.0673 -0.0342
|
||
29 N :g500 -0.0359 0.0505 -0.0690 -0.0272 -0.0602 -0.1052
|
||
30 N :g500 -0.0416 0.1117 0.0000 0.0776 0.0000 -0.1004
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6551 -0.2675 0.0104 0.7175 0.0000 0.2454 -0.6961
|
||
2 N :px -0.0129 0.7299 -0.5378 2.1275 -0.0000 0.4282 2.0131
|
||
3 N :px -0.0326 -3.1927 2.4931 -8.7607 0.0000 -1.7873 -8.9043
|
||
4 N :px -0.0517 1.0982 -0.3669 0.7373 -0.0000 0.0997 0.7815
|
||
5 N :dxz -0.0080 0.0113 0.1624 0.0502 0.0000 -0.2868 0.0183
|
||
6 N :dxz -0.0306 -0.0116 -0.7326 -0.3084 -0.0000 2.2413 -0.0472
|
||
7 N :dxz -0.0268 0.0156 0.8975 0.1625 0.0000 -0.7656 0.0766
|
||
8 N :fxxx 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
|
||
9 N :fxyy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
|
||
10 N :fxzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
|
||
11 N :fxxx -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
|
||
12 N :fxyy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
|
||
13 N :fxzz 0.0047 0.3451 -0.2747 1.0044 -0.0000 0.2459 1.1750
|
||
14 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
|
||
15 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
|
||
16 N :g500 -0.0006 0.0032 0.0746 0.0256 0.0000 -0.1709 0.0081
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.2225 -0.0000 -0.8961 -3.3921
|
||
2 N :px 0.6346 0.0000 0.5143 0.5842
|
||
3 N :px -0.8492 0.0000 -0.6083 4.3161
|
||
4 N :px -0.0709 0.0000 0.2958 0.6563
|
||
5 N :dxz 0.0976 0.0000 -1.3251 0.9184
|
||
6 N :dxz -0.7746 -0.0000 5.4021 -4.0461
|
||
7 N :dxz 0.6580 0.0000 -0.6281 0.5316
|
||
8 N :fxxx -0.0087 0.0154 -0.0244 0.0746
|
||
9 N :fxyy -0.0087 -0.0463 -0.0244 0.0746
|
||
10 N :fxzz 0.0811 -0.0000 0.1258 0.3763
|
||
11 N :fxxx 0.2998 -0.0255 0.1205 -0.3354
|
||
12 N :fxyy 0.2998 0.0766 0.1205 -0.3354
|
||
13 N :fxzz -0.6260 -0.0000 0.1583 -0.7064
|
||
14 N :g500 0.0316 -0.1266 -0.4267 0.3568
|
||
15 N :g500 0.0316 0.3798 -0.4267 0.3568
|
||
16 N :g500 0.0501 0.0000 -0.6847 0.4858
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6551 -0.2675 0.0104 0.7175 -0.0000 0.2454 -0.6961
|
||
2 N :py -0.0129 0.7299 -0.5378 2.1275 0.0000 0.4282 2.0131
|
||
3 N :py -0.0326 -3.1927 2.4931 -8.7607 -0.0000 -1.7873 -8.9043
|
||
4 N :py -0.0517 1.0982 -0.3669 0.7373 0.0000 0.0997 0.7815
|
||
5 N :dyz -0.0080 0.0113 0.1624 0.0502 -0.0000 -0.2868 0.0183
|
||
6 N :dyz -0.0306 -0.0116 -0.7326 -0.3084 0.0000 2.2413 -0.0472
|
||
7 N :dyz -0.0268 0.0156 0.8975 0.1625 -0.0000 -0.7656 0.0766
|
||
8 N :fxxy 0.0002 0.0200 -0.0121 0.0527 -0.0442 0.0070 0.0732
|
||
9 N :fyyy 0.0002 0.0200 -0.0121 0.0527 0.0147 0.0070 0.0732
|
||
10 N :fyzz 0.0034 0.0196 -0.0062 0.0619 -0.0000 -0.0176 0.0867
|
||
11 N :fxxy -0.0008 0.3498 -0.2366 1.0030 0.4012 0.1699 1.3284
|
||
12 N :fyyy -0.0008 0.3498 -0.2366 1.0030 -0.1337 0.1699 1.3284
|
||
13 N :fyzz 0.0047 0.3451 -0.2747 1.0044 0.0000 0.2459 1.1750
|
||
14 N :g500 0.0005 0.0044 0.0620 0.0292 0.0022 -0.1338 0.0077
|
||
15 N :g500 0.0005 0.0044 0.0620 0.0292 -0.0007 -0.1338 0.0077
|
||
16 N :g500 -0.0006 0.0032 0.0746 0.0256 -0.0000 -0.1709 0.0081
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.2225 -0.0000 -0.8961 -3.3921
|
||
2 N :py 0.6346 0.0000 0.5143 0.5842
|
||
3 N :py -0.8492 0.0000 -0.6083 4.3161
|
||
4 N :py -0.0709 0.0000 0.2958 0.6563
|
||
5 N :dyz 0.0976 0.0000 -1.3251 0.9184
|
||
6 N :dyz -0.7746 -0.0000 5.4021 -4.0461
|
||
7 N :dyz 0.6580 0.0000 -0.6281 0.5316
|
||
8 N :fxxy -0.0087 -0.0463 -0.0244 0.0746
|
||
9 N :fyyy -0.0087 0.0154 -0.0244 0.0746
|
||
10 N :fyzz 0.0811 -0.0000 0.1258 0.3763
|
||
11 N :fxxy 0.2998 0.0766 0.1205 -0.3354
|
||
12 N :fyyy 0.2998 -0.0255 0.1205 -0.3354
|
||
13 N :fyzz -0.6260 -0.0000 0.1583 -0.7064
|
||
14 N :g500 0.0316 0.3798 -0.4267 0.3568
|
||
15 N :g500 0.0316 -0.1266 -0.4267 0.3568
|
||
16 N :g500 0.0501 0.0000 -0.6847 0.4858
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1583 0.2603 -0.2839 -0.0000 0.4771 2.5709 0.0700
|
||
2 N :dxy -0.6945 -1.7142 1.9791 0.0000 -2.1264 -9.8493 -0.1546
|
||
3 N :dxy 0.6438 0.4447 -0.3632 -0.0000 0.2155 0.7063 0.0234
|
||
4 N :fxyz -0.0047 -0.0400 -0.0586 -0.0000 -0.3296 0.0252 0.7688
|
||
5 N :fxyz 0.0032 0.4418 0.4954 0.0000 0.1595 -0.0772 -0.3666
|
||
6 N :g500 0.0663 0.1265 -0.1345 -0.1968 0.1494 1.0261 -0.0484
|
||
7 N :g500 0.0663 0.1265 -0.1345 0.1968 0.1494 1.0261 -0.0484
|
||
8 N :g500 0.0688 0.1380 -0.1204 -0.0000 0.5406 0.9249 0.2645
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.0393
|
||
2 N :dxy 12.9014
|
||
3 N :dxy -0.6524
|
||
4 N :fxyz -0.0778
|
||
5 N :fxyz 0.0643
|
||
6 N :g500 -1.4480
|
||
7 N :g500 -1.4480
|
||
8 N :g500 -1.4147
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7091 -0.0027 -0.0036 0.0977 -0.0113 -0.0000 0.1281
|
||
2 N :s 0.0084 0.6108 -0.2356 0.2780 0.3556 -0.0000 0.5792
|
||
3 N :s 0.0010 0.0045 0.0075 -1.3611 0.2646 0.0000 -1.9135
|
||
4 N :s -0.0017 0.0449 -6.1226 -4.2398 -12.6161 0.0000 -12.2964
|
||
5 N :s -0.0046 0.0165 -10.3434 29.5109 -14.5923 -0.0000 15.6147
|
||
6 N :pz -0.0073 0.3498 -0.0730 -0.1314 -0.1525 -0.0000 0.7970
|
||
7 N :pz 0.0043 0.0027 -0.6962 -0.3525 -1.3673 0.0000 -1.5620
|
||
8 N :pz -0.0001 -0.0710 7.3482 1.8895 15.0422 -0.0000 14.0861
|
||
9 N :pz 0.0020 -0.0169 4.7609 -7.5889 5.3814 0.0000 -2.7478
|
||
10 N :dxx -0.0006 0.0020 0.0012 -0.0383 0.0169 0.0764 -0.0539
|
||
11 N :dyy -0.0006 0.0020 0.0012 -0.0383 0.0169 -0.0764 -0.0539
|
||
12 N :dzz -0.0006 0.0009 0.0052 -0.0257 0.0033 0.0000 -0.0122
|
||
13 N :dxx 0.0002 0.0004 0.0267 -0.0702 0.0837 -0.3473 -0.0671
|
||
14 N :dyy 0.0002 0.0004 0.0267 -0.0702 0.0837 0.3473 -0.0671
|
||
15 N :dzz 0.0013 -0.0024 -0.2757 -0.2546 -0.5473 0.0000 -0.7813
|
||
16 N :dxx 0.0004 0.0083 -0.0315 -1.6507 0.2038 0.6268 -2.1221
|
||
17 N :dyy 0.0004 0.0083 -0.0315 -1.6507 0.2038 -0.6268 -2.1221
|
||
18 N :dzz 0.0006 0.0070 -1.4058 -1.6118 -2.9005 0.0000 -3.7533
|
||
19 N :fxxz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 0.0056 -0.0349
|
||
20 N :fyyz -0.0001 0.0004 -0.0142 -0.0078 -0.0281 -0.0056 -0.0349
|
||
21 N :fzzz -0.0001 0.0002 0.0095 0.0067 0.0183 0.0000 0.0227
|
||
22 N :fxxz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 -0.0561 -0.8477
|
||
23 N :fyyz 0.0002 0.0050 -0.4054 -0.1584 -0.8085 0.0561 -0.8477
|
||
24 N :fzzz 0.0002 0.0042 -0.2543 -0.1381 -0.4917 0.0000 -0.5937
|
||
25 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 0.0304 -0.0178
|
||
26 N :g500 -0.0002 0.0006 0.0035 -0.0287 0.0140 0.0000 -0.0355
|
||
27 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 0.0393 -0.0135
|
||
28 N :g500 -0.0001 0.0003 0.0017 -0.0143 0.0070 -0.0304 -0.0178
|
||
29 N :g500 -0.0003 0.0006 0.0060 -0.0176 0.0135 -0.0393 -0.0135
|
||
30 N :g500 -0.0002 0.0004 -0.0079 -0.0080 -0.0171 0.0000 -0.0214
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1863 -0.0542 0.0000 -0.3500 -0.0538
|
||
2 N :s -1.3123 -0.1719 0.0000 -0.6614 -0.2430
|
||
3 N :s 2.6307 1.2309 -0.0000 7.4937 1.3212
|
||
4 N :s -14.4644 30.3773 -0.0000 -16.2470 -1.2524
|
||
5 N :s -25.5086 3.2612 0.0000 -21.8980 4.4439
|
||
6 N :pz 0.5877 0.9018 0.0000 -0.2985 -0.0653
|
||
7 N :pz -0.9582 4.7728 -0.0000 0.4998 -0.1125
|
||
8 N :pz 14.5545 -42.0744 0.0000 4.1308 -2.3730
|
||
9 N :pz 6.7580 -2.7544 -0.0000 4.9513 -1.1253
|
||
10 N :dxx 0.0634 0.0203 -0.1172 0.1747 -0.0043
|
||
11 N :dyy 0.0634 0.0203 0.1172 0.1747 -0.0043
|
||
12 N :dzz 0.0579 -0.0105 0.0000 0.1284 0.0878
|
||
13 N :dxx 0.2053 -0.1127 0.8852 0.5327 0.2431
|
||
14 N :dyy 0.2053 -0.1127 -0.8852 0.5327 0.2431
|
||
15 N :dzz -0.1621 1.8503 -0.0000 0.8145 -0.0659
|
||
16 N :dxx 2.0047 1.2646 -0.5844 3.0016 -0.3784
|
||
17 N :dyy 2.0047 1.2646 0.5844 3.0016 -0.3784
|
||
18 N :dzz -1.4018 6.5879 -0.0000 1.1427 0.3132
|
||
19 N :fxxz -0.0179 0.0963 -0.0235 0.0106 -0.0148
|
||
20 N :fyyz -0.0179 0.0963 0.0235 0.0106 -0.0148
|
||
21 N :fzzz 0.0077 -0.0602 0.0000 -0.0061 0.0287
|
||
22 N :fxxz -0.6263 2.6109 0.4120 0.1980 0.8343
|
||
23 N :fyyz -0.6263 2.6109 -0.4120 0.1980 0.8343
|
||
24 N :fzzz -0.3362 1.7428 -0.0000 0.2940 -0.0285
|
||
25 N :g500 0.0289 0.0026 -0.0541 0.0703 -0.0044
|
||
26 N :g500 0.0578 0.0052 -0.0000 0.1406 -0.0087
|
||
27 N :g500 0.0422 -0.0158 -0.0922 0.0952 0.0155
|
||
28 N :g500 0.0289 0.0026 0.0541 0.0703 -0.0044
|
||
29 N :g500 0.0422 -0.0158 0.0922 0.0952 0.0155
|
||
30 N :g500 -0.0039 0.0515 -0.0000 0.0320 0.0473
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
|
||
2 N :px 0.1864 0.8680 0.1505 -4.0527 -1.0428 -0.0000 3.5101
|
||
3 N :px -0.7235 -3.4445 2.0469 19.1176 0.3016 0.0000 -17.7602
|
||
4 N :px 0.9976 2.5527 2.0170 -0.5332 -1.6843 -0.0000 0.5858
|
||
5 N :dxz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
|
||
6 N :dxz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
|
||
7 N :dxz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 -0.0000 2.6215
|
||
8 N :fxxx 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
|
||
9 N :fxyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
|
||
10 N :fxzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
|
||
11 N :fxxx 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
|
||
12 N :fxyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
|
||
13 N :fxzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 -0.0000 1.1508
|
||
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
|
||
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
|
||
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.3186 -1.8704 -0.0000
|
||
2 N :px -0.7371 -0.1881 -0.0000
|
||
3 N :px -1.2009 0.8919 0.0000
|
||
4 N :px -0.7887 -0.1684 -0.0000
|
||
5 N :dxz 0.3310 0.2524 0.0000
|
||
6 N :dxz 0.4468 -0.0865 0.0000
|
||
7 N :dxz 2.2421 1.3938 -0.0000
|
||
8 N :fxxx -0.0267 0.0048 0.0177
|
||
9 N :fxyy -0.0267 0.0048 -0.0531
|
||
10 N :fxzz -0.0253 -0.0981 -0.0000
|
||
11 N :fxxx -0.1419 -0.1931 -0.0612
|
||
12 N :fxyy -0.1419 -0.1931 0.1837
|
||
13 N :fxzz -1.5227 -1.0805 -0.0000
|
||
14 N :g500 0.1863 -0.0299 0.1820
|
||
15 N :g500 0.1863 -0.0299 -0.5459
|
||
16 N :g500 0.2571 0.4977 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5552 -0.5477 0.5557 -0.5484 0.4416 0.0000 -0.5919
|
||
2 N :py 0.1864 0.8680 0.1505 -4.0527 -1.0428 0.0000 3.5101
|
||
3 N :py -0.7235 -3.4445 2.0469 19.1176 0.3016 -0.0000 -17.7602
|
||
4 N :py 0.9976 2.5527 2.0170 -0.5332 -1.6843 0.0000 0.5858
|
||
5 N :dyz 0.0007 -0.0254 -0.0778 -0.0266 0.1030 0.0000 0.0494
|
||
6 N :dyz 0.0311 0.0804 0.1319 -0.1526 -0.3276 -0.0000 -0.0053
|
||
7 N :dyz -0.0761 -0.4668 -3.3345 -3.1857 2.9047 0.0000 2.6215
|
||
8 N :fxxy 0.0057 0.0222 0.0098 -0.0874 -0.0394 -0.0511 0.0970
|
||
9 N :fyyy 0.0057 0.0222 0.0098 -0.0874 -0.0394 0.0170 0.0970
|
||
10 N :fyzz 0.0031 0.0169 0.0159 -0.0411 -0.0555 0.0000 0.0699
|
||
11 N :fxxy 0.0869 0.3793 0.0274 -1.8135 -0.3993 0.5450 2.0486
|
||
12 N :fyyy 0.0869 0.3793 0.0274 -1.8135 -0.3993 -0.1817 2.0486
|
||
13 N :fyzz 0.1019 0.4566 0.5266 -1.3442 -1.5806 0.0000 1.1508
|
||
14 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 -0.0039 0.0215
|
||
15 N :g500 -0.0022 -0.0123 -0.0358 -0.0033 0.0692 0.0013 0.0215
|
||
16 N :g500 -0.0029 -0.0138 -0.0839 -0.0779 0.1595 0.0000 0.0955
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.3186 -1.8704 -0.0000
|
||
2 N :py -0.7371 -0.1881 -0.0000
|
||
3 N :py -1.2009 0.8919 0.0000
|
||
4 N :py -0.7887 -0.1684 0.0000
|
||
5 N :dyz 0.3310 0.2524 -0.0000
|
||
6 N :dyz 0.4468 -0.0865 0.0000
|
||
7 N :dyz 2.2421 1.3938 -0.0000
|
||
8 N :fxxy -0.0267 0.0048 -0.0531
|
||
9 N :fyyy -0.0267 0.0048 0.0177
|
||
10 N :fyzz -0.0253 -0.0981 -0.0000
|
||
11 N :fxxy -0.1419 -0.1931 0.1837
|
||
12 N :fyyy -0.1419 -0.1931 -0.0612
|
||
13 N :fyzz -1.5227 -1.0805 -0.0000
|
||
14 N :g500 0.1863 -0.0299 -0.5459
|
||
15 N :g500 0.1863 -0.0299 0.1820
|
||
16 N :g500 0.2571 0.4977 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1528 -0.2345 0.0612 0.0000 0.9637 0.7771 -0.4718
|
||
2 N :dxy -0.6945 1.7705 -0.9443 -0.0000 -3.3338 -0.5425 3.9880
|
||
3 N :dxy 1.2536 -1.1689 -0.4280 0.0000 0.8808 0.0274 -0.3528
|
||
4 N :fxyz 0.0112 -0.0470 -0.0808 -0.0000 0.3698 -0.4852 0.7003
|
||
5 N :fxyz -0.1122 0.8239 1.3606 0.0000 -1.0708 0.5142 0.3837
|
||
6 N :g500 0.0608 -0.1082 0.0197 0.2124 0.2955 -0.0217 -0.4307
|
||
7 N :g500 0.0608 -0.1082 0.0197 -0.2124 0.2955 -0.0217 -0.4307
|
||
8 N :g500 0.0787 -0.1843 -0.0209 0.0000 0.9610 -0.0403 -1.0795
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.7078
|
||
2 N :dxy 18.7162
|
||
3 N :dxy -1.1186
|
||
4 N :fxyz -0.0414
|
||
5 N :fxyz -0.7488
|
||
6 N :g500 -1.9917
|
||
7 N :g500 -1.9917
|
||
8 N :g500 -1.6212
|
||
|
||
Total CPU time used in SIRIUS : 0.61 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 18:36:38 2020
|
||
Host name : nazare051.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6485
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6420
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3591896421329608
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3590080136859797
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3632268767415923
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3638535758547050
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3637913509638793
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3637886295024657
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3637905591867394
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3637905166382751
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3637904734512318
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3637904734783888
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.363790473478
|
||
Final 2-norm of the CC vector function: 4.70016195D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total MP2 energy: -109.3591896421
|
||
|
||
Total CC2 energy: -109.3637904735
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5972026792 16.2507115536
|
||
2 0.6851202757 18.6430710511
|
||
3 0.7143519550 19.4385055098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.766587794327179
|
||
@@ 1 2 -108.678670197817240
|
||
@@ 1 3 -108.649438518436668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8643 %
|
||
|
||
Double Excitation Contribution : 5.1357 %
|
||
|
||
||T1||/||T2|| : 4.2978
|
||
|
||
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 | 28 | | 0.957195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.050807 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089819 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049444 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089819 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.194797
|
||
|
||
Printed all double excitations greater than 0.045324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1689 %
|
||
|
||
Double Excitation Contribution : 3.8311 %
|
||
|
||
||T1||/||T2|| : 5.0102
|
||
|
||
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 | 29 | | 0.720118 |
|
||
| 2 2 | 1 1 | 55 | | -0.300812 |
|
||
| 3 3 | 1 1 | 70 | | -0.300812 |
|
||
| 5 5 | 1 1 | 85 | | 0.491287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.048499 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.044158 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.053564 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.053564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8179 %
|
||
|
||
Double Excitation Contribution : 7.1821 %
|
||
|
||
||T1||/||T2|| : 3.5949
|
||
|
||
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 | 29 | | 0.565638 |
|
||
| 5 5 | 1 1 | 85 | | -0.769436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.103543 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.103543 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.071613 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.071613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.192684
|
||
|
||
Printed all double excitations greater than 0.053599
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5550285270 15.1030944946
|
||
2 0.6604809822 17.9726017713
|
||
3 0.6962606762 18.9462167709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.808761946517606
|
||
@@ 1 2 -108.703309491232602
|
||
@@ 1 3 -108.667529797260201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4888 % / 0.9444 %
|
||
|
||
||T1||/||T2|| : 8.2930
|
||
|
||
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 | 28 | | 0.960529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.029222 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.029222 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040383 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3753 % / 0.9099 %
|
||
|
||
||T1||/||T2|| : 8.7643
|
||
|
||
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 | 29 | | -0.752568 |
|
||
| 5 5 | 1 1 | 85 | | -0.620361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.025175 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.025175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4595 % / 0.8306 %
|
||
|
||
||T1||/||T2|| : 8.7474
|
||
|
||
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 | 29 | | -0.361662 |
|
||
| 2 2 | 1 1 | 55 | | 0.605789 |
|
||
| 3 3 | 1 1 | 70 | | 0.605789 |
|
||
| 5 5 | 1 1 | 85 | | 0.270230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025645 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025526 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022716
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5407153878 14.7136141643
|
||
2 0.6340893705 17.2544494843
|
||
3 0.6669563373 18.1488051446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.823075085727254
|
||
@@ 2 2 -108.729701102970381
|
||
@@ 2 3 -108.696834136212829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0094 %
|
||
|
||
Double Excitation Contribution : 5.9906 %
|
||
|
||
||T1||/||T2|| : 3.9614
|
||
|
||
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 | 66 | | 0.942981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.098198 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052416 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124138 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.193917
|
||
|
||
Printed all double excitations greater than 0.048952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2008 %
|
||
|
||
Double Excitation Contribution : 4.7992 %
|
||
|
||
||T1||/||T2|| : 4.4539
|
||
|
||
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 | 16 | | 0.957167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084324 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046673 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.083382 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195142
|
||
|
||
Printed all double excitations greater than 0.043814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7744 %
|
||
|
||
Double Excitation Contribution : 3.2256 %
|
||
|
||
||T1||/||T2|| : 5.4774
|
||
|
||
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 | 31 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.067051 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196748
|
||
|
||
Printed all double excitations greater than 0.035920
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4456586513 12.1269887881
|
||
2 0.6202190238 16.8770181499
|
||
3 0.6590505045 17.9336764917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918131822138065
|
||
@@ 2 2 -108.743571449716057
|
||
@@ 2 3 -108.704739968977620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3326 % / 0.9560 %
|
||
|
||
||T1||/||T2|| : 8.7523
|
||
|
||
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 | 66 | | 0.949952 |
|
||
| 6 5 | 2 1 | 67 | | -0.271625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.031461 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043581 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023805 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.031486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4715 % / 0.9950 %
|
||
|
||
||T1||/||T2|| : 8.1968
|
||
|
||
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 | 31 | | 0.415293 |
|
||
| 2 1 | 1 2 | 16 | | 0.888799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032912 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.027512 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038498 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.2420
|
||
|
||
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 | 31 | | 0.879597 |
|
||
| 2 1 | 1 2 | 16 | | -0.423092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.021552 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5407153878 14.7136141643
|
||
2 0.6340893705 17.2544494843
|
||
3 0.6669563373 18.1488051446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.823075085727254
|
||
@@ 3 2 -108.729701102970594
|
||
@@ 3 3 -108.696834136212829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0094 %
|
||
|
||
Double Excitation Contribution : 5.9906 %
|
||
|
||
||T1||/||T2|| : 3.9614
|
||
|
||
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 | 66 | | 0.942981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124138 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056841 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.098198 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.193917
|
||
|
||
Printed all double excitations greater than 0.048952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2008 %
|
||
|
||
Double Excitation Contribution : 4.7992 %
|
||
|
||
||T1||/||T2|| : 4.4539
|
||
|
||
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 | 16 | | 0.957167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.064469 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.083382 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046851 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084324 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195142
|
||
|
||
Printed all double excitations greater than 0.043814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7744 %
|
||
|
||
Double Excitation Contribution : 3.2256 %
|
||
|
||
||T1||/||T2|| : 5.4774
|
||
|
||
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 | 39 | | 0.960353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050392 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.067051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196748
|
||
|
||
Printed all double excitations greater than 0.035920
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4456586513 12.1269887881
|
||
2 0.6202190238 16.8770181499
|
||
3 0.6590505045 17.9336764917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918131822138051
|
||
@@ 3 2 -108.743571449716228
|
||
@@ 3 3 -108.704739968977648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3326 % / 0.9560 %
|
||
|
||
||T1||/||T2|| : 8.7523
|
||
|
||
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 | 66 | | 0.949952 |
|
||
| 7 5 | 2 1 | 67 | | -0.271625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.031486 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043581 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023805 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.031461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4715 % / 0.9950 %
|
||
|
||
||T1||/||T2|| : 8.1968
|
||
|
||
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 | 39 | | 0.415293 |
|
||
| 3 1 | 1 2 | 16 | | 0.888799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032912 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.027512 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039173 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198528
|
||
|
||
|
||
Printed all double excitations greater than 0.024220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3176 % / 0.8396 %
|
||
|
||
||T1||/||T2|| : 9.2420
|
||
|
||
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 | 39 | | 0.879597 |
|
||
| 3 1 | 1 2 | 16 | | -0.423092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022794 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.021552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198839
|
||
|
||
|
||
Printed all double excitations greater than 0.021515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7186600570 19.5557349265
|
||
2 0.7234633159 19.6864382521
|
||
3 0.9761415152 26.5621618122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.645130416510753
|
||
@@ 4 2 -108.640327157530066
|
||
@@ 4 3 -108.387648958322117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9460 %
|
||
|
||
Double Excitation Contribution : 3.0540 %
|
||
|
||
||T1||/||T2|| : 5.6341
|
||
|
||
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 | 32 | | 0.692953 |
|
||
| 3 2 | 1 1 | 17 | | 0.692953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042833 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040910 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040910 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196922
|
||
|
||
Printed all double excitations greater than 0.034952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0900 %
|
||
|
||
Double Excitation Contribution : 2.9100 %
|
||
|
||
||T1||/||T2|| : 5.7762
|
||
|
||
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 | 32 | | 0.693556 |
|
||
| 3 2 | 1 1 | 17 | | -0.693556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038079 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038079 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038079 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3350 %
|
||
|
||
Double Excitation Contribution : 4.6650 %
|
||
|
||
||T1||/||T2|| : 4.5206
|
||
|
||
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 | 9 | | 0.975011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.047329 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.045680 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.080389 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.045043 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.080389 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.045043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.195279
|
||
|
||
Printed all double excitations greater than 0.043197
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7110922511 19.3498044540
|
||
2 0.7241540073 19.7052329187
|
||
3 0.9677443965 26.3336645897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.652698222357117
|
||
@@ 4 2 -108.639636466220608
|
||
@@ 4 3 -108.396046076997919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2287 % / 0.6577 %
|
||
|
||
||T1||/||T2|| : 10.5745
|
||
|
||
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 | 32 | | 0.699567 |
|
||
| 3 2 | 1 1 | 17 | | 0.699567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003856 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003856 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004074 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004749 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006636 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005027 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004247 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004878 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009250 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.005291 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008920 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.004092 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004749 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006636 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004247 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005027 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004074 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004387 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007490 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008819 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007490 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004387 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006839 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009570 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004878 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009250 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008920 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.005291 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.004092 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006839 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009570 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005216 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006830 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004557 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017490 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005606 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008829 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016521 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.003813 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010844 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009383 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.009579 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013981 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009058 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009894 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007887 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009066 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009333 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.012355 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004546 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005194 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005172 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.008479 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004635 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004365 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005216 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006830 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004557 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016521 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009383 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.003813 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.009579 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013981 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009058 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009894 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017490 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005606 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008829 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007887 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009066 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009333 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.012355 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004546 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005194 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005172 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.008479 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004635 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004365 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010844 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004394 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008850 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.004023 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.003835 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004394 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008850 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.004023 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.003835 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007582 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011369 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005294 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004481 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.003975 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009284 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004539 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009284 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004539 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007582 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011369 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005294 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004481 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.003975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.003766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2389 % / 0.7356 %
|
||
|
||
||T1||/||T2|| : 10.0808
|
||
|
||
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 | 32 | | 0.700493 |
|
||
| 3 2 | 1 1 | 17 | | -0.700493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020221 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199023
|
||
|
||
|
||
Printed all double excitations greater than 0.019743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4216 % / 1.0273 %
|
||
|
||
||T1||/||T2|| : 8.2473
|
||
|
||
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 | 9 | | 0.988857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.029423 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.029423 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.040039 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.040039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024074
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4708722654 12.8130861271
|
||
2 0.5948461471 16.1865870541
|
||
3 0.6260403791 17.0354252868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.892918208096404
|
||
@@ 5 2 -108.768944326394788
|
||
@@ 5 3 -108.737750094372075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7817 %
|
||
|
||
Double Excitation Contribution : 2.2183 %
|
||
|
||
||T1||/||T2|| : 6.6392
|
||
|
||
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 | 57 | | -0.675451 |
|
||
| 7 3 | 1 1 | 73 | | 0.675451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032467 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.197769
|
||
|
||
Printed all double excitations greater than 0.029788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7898 %
|
||
|
||
Double Excitation Contribution : 4.2102 %
|
||
|
||
||T1||/||T2|| : 4.7699
|
||
|
||
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 | 89 | | 0.277234 |
|
||
| 5 1 | 1 2 | 29 | | 0.808731 |
|
||
| 6 2 | 1 1 | 57 | | 0.324340 |
|
||
| 7 3 | 1 1 | 73 | | 0.324340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049089 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053969 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060648 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.043264 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060648 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.043264 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.042544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0727 %
|
||
|
||
Double Excitation Contribution : 4.9273 %
|
||
|
||
||T1||/||T2|| : 4.3926
|
||
|
||
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 | 89 | | -0.529651 |
|
||
| 5 1 | 1 2 | 29 | | 0.485788 |
|
||
| 6 2 | 1 1 | 57 | | -0.450528 |
|
||
| 7 3 | 1 1 | 73 | | -0.450528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.064836 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.058413 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.058413 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.064836 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.053249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3771309280 10.2622545785
|
||
2 0.4171057585 11.3500250515
|
||
3 0.5821949594 15.8423307249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.986659545504949
|
||
@@ 5 2 -108.946684714948944
|
||
@@ 5 3 -108.781595514096011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1517 % / 0.3382 %
|
||
|
||
||T1||/||T2|| : 14.2523
|
||
|
||
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 | 57 | | 0.661195 |
|
||
| 6 2 | 2 1 | 58 | | -0.230911 |
|
||
| 7 3 | 1 1 | 73 | | 0.661195 |
|
||
| 7 3 | 2 1 | 74 | | -0.230911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.002955 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.002955 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010342 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007172 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008417 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006477 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003245 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.002953 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004030 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003198 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003208 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.005369 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.002987 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003818 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003021 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003010 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003198 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003208 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.002987 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003818 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003021 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005369 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008417 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008144 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006477 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005699 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.002848 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.002953 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005278 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003492 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003165 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002803 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003117 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005505 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010342 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007172 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003010 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003245 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003133 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003001 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003133 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003001 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003034 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003281 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.002902 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003466 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005535 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003061 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005535 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003061 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007168 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004758 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.002924 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007168 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004758 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.002924 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004158 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003498 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.002875 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003430 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003064 |
|
||
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002855 |
|
||
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002920 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004306 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006221 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003022 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007054 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.002963 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004962 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007054 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004962 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006135 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003566 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003070 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003034 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003281 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002902 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003466 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007168 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004758 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003061 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005535 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003061 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.002924 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007168 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002924 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004158 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003498 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005535 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007054 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004962 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003064 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006135 |
|
||
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002855 |
|
||
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002920 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003566 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004306 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006221 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003022 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007054 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.002963 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004962 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.002875 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003430 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003070 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003198 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003198 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008144 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005505 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005699 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.002848 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005278 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003492 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003165 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002803 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.002800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.3905 %
|
||
|
||
||T1||/||T2|| : 13.8570
|
||
|
||
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 | 57 | | -0.669494 |
|
||
| 6 2 | 2 1 | 58 | | 0.211942 |
|
||
| 7 3 | 1 1 | 73 | | 0.669494 |
|
||
| 7 3 | 2 1 | 74 | | -0.211942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010724 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007388 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009891 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006447 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.002890 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004033 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006820 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003257 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006075 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003219 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003613 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004070 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003629 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003313 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003823 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003292 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003267 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003287 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004683 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003097 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004265 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003082 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.002899 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002904 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003254 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003292 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003267 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003097 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004265 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003082 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.002899 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003287 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004683 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002904 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007620 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003800 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009891 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006768 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006820 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003564 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003257 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006075 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003219 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004070 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003629 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003313 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003823 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006447 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010724 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007388 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003254 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.002890 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004033 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003613 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | -0.003108 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003366 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.002950 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003524 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005244 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003025 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007159 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004862 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.002918 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004048 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003498 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004316 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003675 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.004153 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003244 |
|
||
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | -0.002929 |
|
||
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | -0.002901 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.003736 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004550 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006771 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003257 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.002920 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.006731 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.002911 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003125 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004843 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003013 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003046 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003108 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003366 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.002950 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003524 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004048 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003498 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005244 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003025 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007159 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004862 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.002918 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004316 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003675 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003013 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003244 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.003736 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.002920 |
|
||
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002929 |
|
||
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002901 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.002911 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004550 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006771 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003257 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006731 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003125 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004843 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004153 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003046 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003847 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.003514 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003012 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.003094 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.003860 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003436 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.003680 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003847 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.003514 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003012 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.003094 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007620 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003800 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006768 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.003860 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003564 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003436 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.003680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4471 % / 0.9558 %
|
||
|
||
||T1||/||T2|| : 8.3834
|
||
|
||
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 | 89 | | 0.233865 |
|
||
| 5 1 | 1 2 | 29 | | 0.941863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039038 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039038 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.026166 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.026166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4015249959 10.9260509337
|
||
2 0.7056811084 19.2025597714
|
||
3 0.7291445709 19.8410330629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.962265477566476
|
||
@@ 6 2 -108.658109365042506
|
||
@@ 6 3 -108.634645902596773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5877 %
|
||
|
||
Double Excitation Contribution : 4.4123 %
|
||
|
||
||T1||/||T2|| : 4.6544
|
||
|
||
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 | 17 | | 0.945283 |
|
||
| 6 1 | 2 2 | 18 | | -0.231518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.099350 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.078574 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.048199 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.043985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195538
|
||
|
||
Printed all double excitations greater than 0.042011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5128 %
|
||
|
||
Double Excitation Contribution : 3.4872 %
|
||
|
||
||T1||/||T2|| : 5.2608
|
||
|
||
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 | 33 | | 0.972149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054819 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.054243 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.040330 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046487 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196482
|
||
|
||
Printed all double excitations greater than 0.037348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4066 %
|
||
|
||
Double Excitation Contribution : 5.5934 %
|
||
|
||
||T1||/||T2|| : 4.1083
|
||
|
||
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 | 69 | | 0.958377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051127 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095945 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.051616 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096516 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057279 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.052857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3521210330 9.5817007168
|
||
2 0.6943897410 18.8953060333
|
||
3 0.7260399310 19.7565515150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.011669440501052
|
||
@@ 6 2 -108.669400732498076
|
||
@@ 6 3 -108.637750542450490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3125 % / 0.7749 %
|
||
|
||
||T1||/||T2|| : 9.5373
|
||
|
||
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 | 17 | | 0.953687 |
|
||
| 6 1 | 2 2 | 18 | | -0.269599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027198 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037757 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.021243 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 0.8063 %
|
||
|
||
||T1||/||T2|| : 9.2255
|
||
|
||
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 | 69 | | 0.316187 |
|
||
| 5 2 | 1 1 | 33 | | 0.915163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025400 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027546 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4761 % / 1.2599 %
|
||
|
||
||T1||/||T2|| : 7.5236
|
||
|
||
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 | 69 | | 0.903126 |
|
||
| 5 2 | 1 1 | 33 | | -0.354112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.034074 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042866 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031885 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4015249959 10.9260509337
|
||
2 0.7056811084 19.2025597714
|
||
3 0.7291445709 19.8410330629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.962265477566476
|
||
@@ 7 2 -108.658109365042478
|
||
@@ 7 3 -108.634645902596972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5877 %
|
||
|
||
Double Excitation Contribution : 4.4123 %
|
||
|
||
||T1||/||T2|| : 4.6544
|
||
|
||
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 | 17 | | 0.945283 |
|
||
| 7 1 | 2 2 | 18 | | -0.231518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.078574 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.099350 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.043985 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.048199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195538
|
||
|
||
Printed all double excitations greater than 0.042011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5128 %
|
||
|
||
Double Excitation Contribution : 3.4872 %
|
||
|
||
||T1||/||T2|| : 5.2608
|
||
|
||
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 | 41 | | 0.972149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.040330 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046487 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054819 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062290 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.054243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196482
|
||
|
||
Printed all double excitations greater than 0.037348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4066 %
|
||
|
||
Double Excitation Contribution : 5.5934 %
|
||
|
||
||T1||/||T2|| : 4.1083
|
||
|
||
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 | 69 | | 0.958377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.051616 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057279 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096516 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051127 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095945 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.052857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194326
|
||
|
||
Printed all double excitations greater than 0.047301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3521210330 9.5817007168
|
||
2 0.6943897410 18.8953060333
|
||
3 0.7260399310 19.7565515150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.011669440501038
|
||
@@ 7 2 -108.669400732498090
|
||
@@ 7 3 -108.637750542450661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3125 % / 0.7749 %
|
||
|
||
||T1||/||T2|| : 9.5373
|
||
|
||
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 | 17 | | 0.953687 |
|
||
| 7 1 | 2 2 | 18 | | -0.269599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027081 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037757 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027198 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.021243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 0.8063 %
|
||
|
||
||T1||/||T2|| : 9.2255
|
||
|
||
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 | 69 | | 0.316187 |
|
||
| 5 3 | 1 1 | 41 | | 0.915163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023781 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025400 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4761 % / 1.2599 %
|
||
|
||
||T1||/||T2|| : 7.5236
|
||
|
||
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 | 69 | | 0.903126 |
|
||
| 5 3 | 1 1 | 41 | | -0.354112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031885 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044314 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.034074 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4532906808 12.3346668733
|
||
2 0.4708721886 12.8130840372
|
||
3 0.8884178113 24.1750784010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.910499792705181
|
||
@@ 8 2 -108.892918284900475
|
||
@@ 8 3 -108.475372662225027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1060 %
|
||
|
||
Double Excitation Contribution : 1.8940 %
|
||
|
||
||T1||/||T2|| : 7.1972
|
||
|
||
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 | 33 | | -0.671895 |
|
||
| 7 2 | 1 1 | 17 | | 0.671896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.005709 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.005709 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007147 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006071 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.006365 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.009514 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011887 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009156 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007814 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007414 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006238 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007811 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007464 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006381 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016422 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009535 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007814 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009331 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007531 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.005676 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007809 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006211 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007495 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.009514 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011887 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009156 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007814 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007414 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007531 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.005676 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006238 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007811 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007464 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006381 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007809 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006211 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007495 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007147 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006071 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.006365 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016422 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009534 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007814 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009331 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006374 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006888 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.006142 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007267 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.015226 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009970 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006276 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011796 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006276 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006034 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.015227 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009970 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006034 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009019 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007784 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005786 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.011796 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.007449 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.007449 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.005872 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.005872 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014793 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.014793 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.010059 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006336 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006374 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006888 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.006142 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007267 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011796 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006276 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.011796 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006276 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.015226 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009970 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006034 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.015227 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009970 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006034 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009019 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007783 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005786 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.014793 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.007449 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.005872 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.007449 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014793 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.005872 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.010059 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006335 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007147 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006071 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.007814 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.007294 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.010446 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006843 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006183 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.009709 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006214 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005767 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009116 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006365 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006301 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006279 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.007814 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.006351 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008445 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007531 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009929 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006189 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007791 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.005676 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015043 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.011377 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008138 |
|
||
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005516 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007147 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006071 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.007814 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015043 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.011377 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006214 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008137 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006183 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009116 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006365 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006301 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006279 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.007814 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.007294 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.006351 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008445 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007531 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009929 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006189 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007791 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.005676 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.010446 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006842 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009709 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005767 |
|
||
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.198097
|
||
|
||
Printed all double excitations greater than 0.005505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7817 %
|
||
|
||
Double Excitation Contribution : 2.2183 %
|
||
|
||
||T1||/||T2|| : 6.6392
|
||
|
||
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 | 33 | | 0.675452 |
|
||
| 7 2 | 1 1 | 17 | | 0.675450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032468 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.197769
|
||
|
||
Printed all double excitations greater than 0.029788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3150 %
|
||
|
||
Double Excitation Contribution : 3.6850 %
|
||
|
||
||T1||/||T2|| : 5.1124
|
||
|
||
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 | 34 | | 0.668286 |
|
||
| 7 2 | 2 1 | 18 | | 0.668141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.029172 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.008886 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009638 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.034713 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010649 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.007682 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008383 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.029177 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008888 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009635 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008387 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.034708 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010647 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007681 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011303 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.007682 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.012456 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014829 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012865 |
|
||
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009790 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.010788 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.014505 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | -0.015604 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007688 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.016062 |
|
||
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | -0.015784 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017742 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007878 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.011318 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.008449 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012862 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014824 |
|
||
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009788 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.010788 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.014510 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | -0.015604 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007688 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011299 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | -0.007680 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.016058 |
|
||
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | -0.015783 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.012453 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007879 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.011320 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.008451 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017745 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015193 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.037704 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.017018 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011599 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.026123 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008963 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.010835 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.028180 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.020005 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016575 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024824 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009611 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.014847 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019299 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.018966 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.014145 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020136 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.015201 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.034735 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.030462 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011752 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.017021 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.034743 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.015196 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.010837 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.030470 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011753 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011601 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.028187 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.020009 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016578 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.024829 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009613 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.014850 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019304 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.018972 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.014147 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020141 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | 0.015204 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.037711 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.026130 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.196280
|
||
|
||
Printed all double excitations greater than 0.007679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4171053622 11.3500142679
|
||
2 0.4527922370 12.3211035285
|
||
3 0.8784349126 23.9034299102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.946685111239546
|
||
@@ 8 2 -108.910998236470078
|
||
@@ 8 3 -108.485355560877949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.3905 %
|
||
|
||
||T1||/||T2|| : 13.8569
|
||
|
||
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 | 33 | | 0.669499 |
|
||
| 6 3 | 2 1 | 34 | | -0.211942 |
|
||
| 7 2 | 1 1 | 17 | | 0.669490 |
|
||
| 7 2 | 2 1 | 18 | | -0.211938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003293 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004029 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005507 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004443 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003345 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.003722 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003467 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003862 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003043 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004828 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006647 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005099 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004098 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003044 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003130 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004030 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005507 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004443 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003345 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003722 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003565 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003466 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003862 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003043 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003044 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003130 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003293 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007618 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004827 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003799 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006646 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006769 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005099 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004098 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003109 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003366 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.002951 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003524 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007160 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004862 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003025 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.002918 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004049 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003498 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004316 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003676 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005244 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004153 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003244 |
|
||
| 6 4 1 2 | 12 6 2 1 | 28 36 | (+) 9143 | 0.002929 |
|
||
| 6 4 1 2 | 15 6 2 1 | 31 36 | (+) 9146 | 0.002901 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003737 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003013 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.002911 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004550 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.006772 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003257 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003436 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003125 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002920 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006731 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004843 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003046 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003109 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003366 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.002951 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003524 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005244 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003025 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004049 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003498 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007159 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004862 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.002918 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004316 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003676 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006731 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003244 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003737 |
|
||
| 7 1 1 2 | 12 14 1 1 | 12 44 | (+) 16514 | 0.002929 |
|
||
| 7 1 1 2 | 15 14 1 1 | 15 44 | (+) 16517 | 0.002901 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.002911 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002920 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004550 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006771 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003257 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003013 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003436 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003125 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004843 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004153 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003046 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003847 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003514 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003267 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003012 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004783 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003277 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004517 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.002950 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003096 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004263 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003094 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003082 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.002899 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003860 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.002889 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004033 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003680 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003287 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004683 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002905 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003614 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007802 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004352 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003848 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003514 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003267 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003012 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006769 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003860 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007802 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004352 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.002950 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003095 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004263 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003093 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003082 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.002900 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.002888 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004034 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003680 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003287 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004682 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002906 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003614 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007619 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004782 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003800 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003277 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004517 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1590 % / 0.5285 %
|
||
|
||
||T1||/||T2|| : 12.0186
|
||
|
||
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 | 33 | | 0.675943 |
|
||
| 7 2 | 1 1 | 17 | | -0.675909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004064 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003595 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007069 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004160 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.003941 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004960 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003561 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004500 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003321 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005549 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007169 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005252 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004490 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003652 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003788 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003492 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007069 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004161 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003941 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003651 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003787 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004961 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004215 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003561 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004499 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003321 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003493 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004064 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003595 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007727 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.005557 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004818 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007169 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007415 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005251 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004491 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003464 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003655 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004265 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003646 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.005488 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004265 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003646 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015909 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.005529 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009071 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.012608 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005924 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004899 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004190 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005545 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004627 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006936 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003651 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003658 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005546 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003464 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003655 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005489 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004265 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003645 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015908 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005528 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004264 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003645 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.012608 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005924 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004898 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003658 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005546 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006936 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003652 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005545 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004185 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004063 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003594 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003459 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.004482 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004631 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005909 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003851 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003445 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003336 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004581 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003462 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004244 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003787 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003563 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003916 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008325 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004531 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004064 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003595 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003459 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007415 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003463 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008324 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004531 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003851 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004581 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004244 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003788 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003563 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004992 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003916 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007722 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004484 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004818 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004631 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005910 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004215 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003446 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.003317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3094 % / 0.8652 %
|
||
|
||
||T1||/||T2|| : 9.1727
|
||
|
||
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 | 33 | | 0.209673 |
|
||
| 6 3 | 2 1 | 34 | | 0.665696 |
|
||
| 7 2 | 1 1 | 17 | | 0.209662 |
|
||
| 7 2 | 2 1 | 18 | | 0.665661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.011320 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007104 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014049 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006545 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.011321 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018059 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007104 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009075 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006546 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014047 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | 0.004397 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006229 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004801 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.005763 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009983 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005756 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009764 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005411 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005963 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005412 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.009774 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006930 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009641 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.004529 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005887 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006085 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004999 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005755 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009984 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009763 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005964 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006227 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004802 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.009772 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.005763 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006099 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.005956 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005888 |
|
||
| 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.004529 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006085 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005000 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006930 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009642 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007010 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016633 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007913 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005405 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006720 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014039 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004447 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006379 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.008106 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.014212 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007186 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010475 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006790 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008606 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.012735 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004835 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007822 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010116 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.010021 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.007789 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.009658 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007217 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007298 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010363 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007768 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015383 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016089 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005830 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007913 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | -0.004398 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015383 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007010 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005406 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009076 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006380 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016091 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005830 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006721 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.008104 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.014210 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007188 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010477 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006790 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008606 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.012737 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004836 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007821 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010118 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.010023 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.007790 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.009659 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007218 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007299 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010364 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007768 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016633 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018061 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014041 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198822
|
||
|
||
|
||
Printed all double excitations greater than 0.004335
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3637904734783888
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3507260785958266
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3581865587728146
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3593394530287100
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3596189531914575
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3596568195309828
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3596654264688084
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3596669413133355
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3596670906104862
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3596670592881708
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3596670673451996
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.359667067345
|
||
Final 2-norm of the CC vector function: 4.49051871D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total RSTAR energy: -109.3637904735
|
||
|
||
Total CCSD energy: -109.3596670673
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.6026239356 16.3982314468
|
||
2 0.6818480865 18.5540302553
|
||
3 0.7296263515 19.8541429803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.757043131706027
|
||
@@ 1 2 -108.677818980820348
|
||
@@ 1 3 -108.630040715846619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2052 %
|
||
|
||
Double Excitation Contribution : 5.7948 %
|
||
|
||
||T1||/||T2|| : 4.0320
|
||
|
||
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 | 28 | | 0.951535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.056488 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.085290 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.049689 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.085290 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.049689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5333 %
|
||
|
||
Double Excitation Contribution : 5.4667 %
|
||
|
||
||T1||/||T2|| : 4.1584
|
||
|
||
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 | 29 | | 0.669022 |
|
||
| 2 2 | 1 1 | 55 | | -0.319421 |
|
||
| 3 3 | 1 1 | 70 | | -0.319421 |
|
||
| 5 5 | 1 1 | 85 | | 0.526338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050943 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.046984 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049705 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9889 %
|
||
|
||
Double Excitation Contribution : 8.0111 %
|
||
|
||
||T1||/||T2|| : 3.3886
|
||
|
||
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 | 29 | | 0.610969 |
|
||
| 5 5 | 1 1 | 85 | | -0.726857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.099041 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.099041 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.067190 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.067190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.191822
|
||
|
||
Printed all double excitations greater than 0.056608
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.5575755678 15.1724030016
|
||
2 0.6602285801 17.9657335597
|
||
3 0.6901135483 18.7789449125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.802091499540097
|
||
@@ 1 2 -108.699438487237671
|
||
@@ 1 3 -108.669553519002108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.0737 %
|
||
|
||
||T1||/||T2|| : 8.3081
|
||
|
||
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 | 28 | | 0.951293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.039673 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.039673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 1.2573 %
|
||
|
||
||T1||/||T2|| : 8.0633
|
||
|
||
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 | 29 | | -0.761008 |
|
||
| 5 5 | 1 1 | 85 | | -0.604130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.027375 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.027375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3198 % / 0.7735 %
|
||
|
||
||T1||/||T2|| : 9.5115
|
||
|
||
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 | 55 | | 0.677887 |
|
||
| 3 3 | 1 1 | 70 | | 0.677887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5311568501 14.4535131251
|
||
2 0.6379254845 17.3588354555
|
||
3 0.6594456953 17.9444301793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.828510217198314
|
||
@@ 2 2 -108.721741582865235
|
||
@@ 2 3 -108.700221372086645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7921 %
|
||
|
||
Double Excitation Contribution : 10.2079 %
|
||
|
||
||T1||/||T2|| : 2.9659
|
||
|
||
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 | 66 | | 0.918607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111985 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.190967 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.074112 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.077845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.189517
|
||
|
||
Printed all double excitations greater than 0.063899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5320 %
|
||
|
||
Double Excitation Contribution : 5.4680 %
|
||
|
||
||T1||/||T2|| : 4.1579
|
||
|
||
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 | 31 | | 0.203963 |
|
||
| 2 1 | 1 2 | 16 | | 0.943971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 |
|
||
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.047960 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080597 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.078441 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.046848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194455
|
||
|
||
Printed all double excitations greater than 0.046767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9396 %
|
||
|
||
Double Excitation Contribution : 4.0604 %
|
||
|
||
||T1||/||T2|| : 4.8609
|
||
|
||
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 | 31 | | 0.951597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062308 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045134 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4412061367 12.0058297003
|
||
2 0.6217813104 16.9195301318
|
||
3 0.6512016077 17.7200971439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918460930691467
|
||
@@ 2 2 -108.737885756948060
|
||
@@ 2 3 -108.708465459695020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.4036 %
|
||
|
||
||T1||/||T2|| : 7.7497
|
||
|
||
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 | 66 | | 0.946177 |
|
||
| 6 5 | 2 1 | 67 | | -0.277332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027811 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057278 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.028216 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032096 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3220 % / 1.1252 %
|
||
|
||
||T1||/||T2|| : 8.2520
|
||
|
||
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 | 31 | | 0.492360 |
|
||
| 2 1 | 1 2 | 16 | | 0.844639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024248 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035333 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 1.2141 %
|
||
|
||
||T1||/||T2|| : 8.1642
|
||
|
||
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 | 31 | | 0.833218 |
|
||
| 2 1 | 1 2 | 16 | | -0.506567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.026075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5311568501 14.4535131251
|
||
2 0.6379254845 17.3588354555
|
||
3 0.6594456953 17.9444301793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.828510217198328
|
||
@@ 3 2 -108.721741582864780
|
||
@@ 3 3 -108.700221372086617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7921 %
|
||
|
||
Double Excitation Contribution : 10.2079 %
|
||
|
||
||T1||/||T2|| : 2.9659
|
||
|
||
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 | 66 | | 0.918607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.190967 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.074112 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111985 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.077845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.189517
|
||
|
||
Printed all double excitations greater than 0.063899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5320 %
|
||
|
||
Double Excitation Contribution : 5.4680 %
|
||
|
||
||T1||/||T2|| : 4.1579
|
||
|
||
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 | 39 | | 0.203963 |
|
||
| 3 1 | 1 2 | 16 | | 0.943971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.071659 |
|
||
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.047960 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078441 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.046848 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.194455
|
||
|
||
Printed all double excitations greater than 0.046767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9396 %
|
||
|
||
Double Excitation Contribution : 4.0604 %
|
||
|
||
||T1||/||T2|| : 4.8609
|
||
|
||
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 | 39 | | 0.951597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045134 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062308 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.046176 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040301
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4412061367 12.0058297003
|
||
2 0.6217813104 16.9195301318
|
||
3 0.6512016077 17.7200971439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.918460930691481
|
||
@@ 3 2 -108.737885756947733
|
||
@@ 3 3 -108.708465459694906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 1.4036 %
|
||
|
||
||T1||/||T2|| : 7.7497
|
||
|
||
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 | 66 | | 0.946177 |
|
||
| 7 5 | 2 1 | 67 | | -0.277332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032096 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025989 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057278 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.028216 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027811 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.027478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3220 % / 1.1252 %
|
||
|
||
||T1||/||T2|| : 8.2520
|
||
|
||
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 | 39 | | 0.492360 |
|
||
| 3 1 | 1 2 | 16 | | 0.844639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024248 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037366 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 1.2141 %
|
||
|
||
||T1||/||T2|| : 8.1642
|
||
|
||
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 | 39 | | 0.833218 |
|
||
| 3 1 | 1 2 | 16 | | -0.506567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027114 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.026075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024315
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.7083587070 19.2754209353
|
||
2 0.7134185901 19.4131073581
|
||
3 0.8972800768 24.4162329129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.651308360320101
|
||
@@ 4 2 -108.646248477230543
|
||
@@ 4 3 -108.462386990577698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6791 %
|
||
|
||
Double Excitation Contribution : 4.3209 %
|
||
|
||
||T1||/||T2|| : 4.7057
|
||
|
||
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 | 32 | | 0.688077 |
|
||
| 3 2 | 1 1 | 17 | | 0.688077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011473 |
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.008874 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009802 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009802 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008874 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013017 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010834 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.011089 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009875 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011472 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009576 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.021726 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013817 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027441 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.014824 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011472 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.009576 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011089 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013017 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009875 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010834 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.014684 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.016888 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.009794 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.009794 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011245 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010641 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.014684 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026353 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008490 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.021726 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027441 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.013817 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014824 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.026353 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.008490 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.009879 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008439 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040641 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012651 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.015897 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039200 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.018193 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.031830 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018939 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.019707 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.027557 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.010688 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.019682 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009802 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009879 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008439 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039200 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.018193 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.031830 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018939 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040641 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012651 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015897 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019707 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027557 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010688 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019682 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009802 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.012293 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009315 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.012695 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.008806 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029493 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.015887 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012293 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009315 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008542 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009518 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012695 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.008806 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029493 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.015887 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008542 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009518 |
|
||
| 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.009378 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009879 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009879 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.021870 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.020043 |
|
||
| 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.008710 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.034108 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019338 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.013015 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.008362 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.011094 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.016362 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.016514 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.026457 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016223 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009932 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.008362 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.016362 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.016514 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.026457 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016223 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009932 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021870 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.020043 |
|
||
| 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.008710 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.034108 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019338 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013015 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.011094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.195631
|
||
|
||
Printed all double excitations greater than 0.008315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9837 %
|
||
|
||
Double Excitation Contribution : 4.0163 %
|
||
|
||
||T1||/||T2|| : 4.8886
|
||
|
||
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 | 32 | | 0.689300 |
|
||
| 3 2 | 1 1 | 17 | | -0.689300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009017 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010333 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010333 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009017 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013612 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010959 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010057 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010343 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013612 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010959 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010343 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.023193 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.014366 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029816 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.014818 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013612 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010343 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010959 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010057 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013612 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010343 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010959 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015169 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015169 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015169 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015169 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.026821 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.008899 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.023193 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029816 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.014366 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.014818 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.026821 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.008899 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009119 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.008309 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.036010 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012694 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.015209 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.036010 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017933 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.008285 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.030966 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019421 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.008285 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.019696 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.027503 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.010385 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.019844 |
|
||
| 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | -0.008150 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009772 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.008285 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009119 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.008309 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.036010 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017933 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030966 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019421 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.008285 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.036010 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012694 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.015209 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.019696 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.027503 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.010385 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.019844 |
|
||
| 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | -0.008150 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009772 |
|
||
| 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | 0.008150 |
|
||
| 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | -0.008150 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.011813 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009140 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.013497 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009231 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031465 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.016035 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.011813 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009140 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008269 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.009523 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.013497 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009231 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031465 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.016035 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008269 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.009523 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010686 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010686 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.014679 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.011617 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.028030 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014624 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.010668 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008058 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.009491 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008508 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.008895 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.014679 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.013845 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.025802 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014624 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.009970 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.009491 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.014679 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.013845 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.025802 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014624 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.009970 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008508 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.014679 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.011617 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.028030 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014624 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.010668 |
|
||
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008058 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.008895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.195943
|
||
|
||
Printed all double excitations greater than 0.008016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7569 %
|
||
|
||
Double Excitation Contribution : 88.2431 %
|
||
|
||
||T1||/||T2|| : 0.3650
|
||
|
||
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 | 9 | | -0.338832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.402363 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.763908 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.214262 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.214262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.068577
|
||
|
||
Printed all double excitations greater than 0.187876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.7014144266 19.0864574532
|
||
2 0.7137646171 19.4225232310
|
||
3 0.9332480688 25.3949717635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.658252640723461
|
||
@@ 4 2 -108.645902450258660
|
||
@@ 4 3 -108.426418998539049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.9290 %
|
||
|
||
||T1||/||T2|| : 9.2786
|
||
|
||
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 | 32 | | 0.698438 |
|
||
| 3 2 | 1 1 | 17 | | 0.698438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004518 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004954 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004954 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004518 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005809 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004720 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004324 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006856 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005494 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005154 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004669 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011095 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007039 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014003 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007106 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004324 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006856 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005154 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005494 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005809 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004720 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007806 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007827 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007806 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009113 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013801 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004669 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011095 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014003 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007039 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007106 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009113 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013801 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004789 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006309 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016520 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006722 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007771 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015943 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009025 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008930 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010608 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.016146 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008589 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009822 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007993 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010067 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009836 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.014102 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004511 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005459 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005278 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010035 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004709 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004976 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004789 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006309 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015943 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008930 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010608 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016146 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008589 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009822 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016520 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006722 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007771 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007993 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010067 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009836 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014102 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004511 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005459 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005278 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010035 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004709 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004976 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009025 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006638 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004660 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006751 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004586 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015414 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.007875 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006638 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004660 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005228 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006751 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004586 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015414 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007875 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005228 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005208 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005208 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.010124 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.007136 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.006403 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015815 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007548 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005930 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005496 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005282 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004907 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.009752 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004729 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005496 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009752 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004729 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005282 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.010124 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006403 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007136 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015815 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007548 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005930 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.004286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2327 % / 1.0552 %
|
||
|
||
||T1||/||T2|| : 8.7546
|
||
|
||
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 | 32 | | 0.699085 |
|
||
| 3 2 | 1 1 | 17 | | -0.699085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005982 |
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | 0.004589 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005156 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005156 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004589 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006034 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.004861 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006034 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004861 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005143 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011777 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007300 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014737 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.007723 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006034 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004861 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006034 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004861 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008827 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005177 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005177 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005754 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006393 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005754 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010336 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013999 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005143 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011777 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014737 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007300 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007723 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010336 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013999 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005150 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006434 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018746 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006817 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007919 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017434 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010273 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008929 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010554 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.016412 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008344 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009675 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007924 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010043 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009713 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014148 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005479 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005207 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010100 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004688 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005002 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005150 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006434 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017434 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008929 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010554 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.016412 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008344 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009675 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018746 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006817 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007919 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007924 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010043 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009713 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014148 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005479 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005207 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010100 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004688 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005002 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010273 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006453 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004719 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006560 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015568 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.008264 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.006453 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004719 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005296 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006560 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015568 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.008264 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005296 |
|
||
| 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005088 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005221 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005221 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.013119 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008413 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.010554 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.018112 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009543 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006880 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004834 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005760 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009542 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005212 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.004834 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009542 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005212 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013119 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.010554 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008413 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.018112 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009543 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006880 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.004539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 97.4457 %
|
||
|
||
||T1||/||T2|| : 0.1572
|
||
|
||
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 | 32 | | 0.038763 |
|
||
| 3 2 | 1 1 | 17 | | 0.038763 |
|
||
| 4 1 | 1 2 | 9 | | 0.137704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.453373 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.413053 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.413053 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.453373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8799
|
||
|
||
|
||
Printed all single excitations greater than 0.031060
|
||
|
||
|
||
Printed all double excitations greater than 0.197573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.4589595856 12.4889256219
|
||
2 0.5955552158 16.2058817945
|
||
3 0.6320633052 17.1993174421
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.900707481698944
|
||
@@ 5 2 -108.764111851579287
|
||
@@ 5 3 -108.727603762170219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5318 %
|
||
|
||
Double Excitation Contribution : 3.4682 %
|
||
|
||
||T1||/||T2|| : 5.2757
|
||
|
||
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 | 57 | | -0.669964 |
|
||
| 7 3 | 1 1 | 73 | | 0.669964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.056656 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.056656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.196501
|
||
|
||
Printed all double excitations greater than 0.037246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1662 %
|
||
|
||
Double Excitation Contribution : 4.8338 %
|
||
|
||
||T1||/||T2|| : 4.4371
|
||
|
||
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 | 89 | | 0.380988 |
|
||
| 5 1 | 1 2 | 29 | | 0.697981 |
|
||
| 6 2 | 1 1 | 57 | | 0.386672 |
|
||
| 7 3 | 1 1 | 73 | | 0.386672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.045753 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1805 %
|
||
|
||
Double Excitation Contribution : 5.8195 %
|
||
|
||
||T1||/||T2|| : 4.0229
|
||
|
||
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 | 89 | | -0.441952 |
|
||
| 5 1 | 1 2 | 29 | | 0.629031 |
|
||
| 6 2 | 1 1 | 57 | | -0.394050 |
|
||
| 7 3 | 1 1 | 73 | | -0.394050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069225 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.052292 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.052292 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.194093
|
||
|
||
Printed all double excitations greater than 0.048247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.3633826977 9.8881462017
|
||
2 0.4066969660 11.0667874001
|
||
3 0.5849837405 15.9182173202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.996284369669283
|
||
@@ 5 2 -108.952970101298860
|
||
@@ 5 3 -108.774683326814753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 0.4383 %
|
||
|
||
||T1||/||T2|| : 13.0020
|
||
|
||
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 | 57 | | 0.659896 |
|
||
| 6 2 | 2 1 | 58 | | -0.233727 |
|
||
| 7 3 | 1 1 | 73 | | 0.659896 |
|
||
| 7 3 | 2 1 | 74 | | -0.233727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009679 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005853 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006987 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004994 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003742 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004554 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003210 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006213 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003596 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003473 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003221 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003596 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003473 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003210 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006213 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003221 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006987 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008528 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004994 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005167 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003162 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005222 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003399 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003154 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003077 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005633 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009679 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005853 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003742 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004554 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003260 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003288 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003260 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003288 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003662 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003210 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003920 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003551 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007766 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003958 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007766 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003958 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008358 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005484 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003365 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008358 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005484 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003365 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003551 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004807 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004450 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003719 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003568 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006412 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003964 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003153 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003704 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008802 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004462 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008928 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003659 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003312 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003527 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006004 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008928 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003659 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006004 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006046 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003526 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003973 |
|
||
| 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003073 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003662 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003210 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003920 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008358 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005484 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003551 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003958 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003568 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007766 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003958 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003365 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003551 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008358 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005484 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003365 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004807 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004450 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003719 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007766 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008928 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003659 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006004 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003153 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006046 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003526 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003704 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008802 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004462 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008928 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003659 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003312 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003527 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006004 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006412 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003964 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003973 |
|
||
| 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003073 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008528 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005633 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005167 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003162 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005222 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003399 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003154 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1079 % / 0.5210 %
|
||
|
||
||T1||/||T2|| : 12.5703
|
||
|
||
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 | 57 | | -0.668190 |
|
||
| 6 2 | 2 1 | 58 | | 0.214668 |
|
||
| 7 3 | 1 1 | 73 | | 0.668190 |
|
||
| 7 3 | 2 1 | 74 | | -0.214668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009810 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005754 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010991 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003597 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007208 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004578 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007313 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003901 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006717 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003390 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004030 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004446 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003913 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003565 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003985 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003210 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003210 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003477 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005603 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004513 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003757 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003312 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003210 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003210 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004513 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003757 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003477 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005603 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003312 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004926 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010991 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004899 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003597 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007313 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003901 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006717 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003390 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004446 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003913 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003565 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003985 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007208 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009810 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005754 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004578 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004030 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003797 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003186 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004017 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003559 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007710 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003972 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008537 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005765 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003379 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004249 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003929 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004755 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004660 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003839 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007035 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004201 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003261 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004358 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004085 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009130 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004516 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008771 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003573 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003474 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003343 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003675 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005948 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003959 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003797 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003186 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004249 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003929 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003839 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007710 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003972 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003559 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008537 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005765 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003379 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004755 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004660 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003946 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003261 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004358 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003474 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004085 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009130 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004516 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008771 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003573 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003343 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003675 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005948 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007035 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004201 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003959 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003940 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004644 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003861 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.004917 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003990 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005388 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003577 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005460 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003916 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003940 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004644 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003861 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.004917 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004926 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003990 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004899 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005388 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003577 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005460 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.003172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2779 % / 1.1057 %
|
||
|
||
||T1||/||T2|| : 8.4426
|
||
|
||
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 | 89 | | 0.310811 |
|
||
| 5 1 | 1 2 | 29 | | 0.915000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.035086 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.035086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198612
|
||
|
||
|
||
Printed all double excitations greater than 0.023525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.4002136165 10.8903664845
|
||
2 0.6997551036 19.0413049757
|
||
3 0.7308058522 19.8862388273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.959453450851370
|
||
@@ 6 2 -108.659911963791728
|
||
@@ 6 3 -108.628861215138528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3444 %
|
||
|
||
Double Excitation Contribution : 5.6556 %
|
||
|
||
||T1||/||T2|| : 4.0843
|
||
|
||
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 | 17 | | 0.937661 |
|
||
| 6 1 | 2 2 | 18 | | -0.236248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125793 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079618 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.054489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.194262
|
||
|
||
Printed all double excitations greater than 0.047563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7382 %
|
||
|
||
Double Excitation Contribution : 4.2618 %
|
||
|
||
||T1||/||T2|| : 4.7396
|
||
|
||
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 | 33 | | 0.968720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.042111 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046532 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058761 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042751 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044368 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.041763 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043336 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195692
|
||
|
||
Printed all double excitations greater than 0.041288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8401 %
|
||
|
||
Double Excitation Contribution : 7.1599 %
|
||
|
||
||T1||/||T2|| : 3.6009
|
||
|
||
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 | 69 | | 0.940144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.054602 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.095368 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055271 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.099476 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.057406 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.060379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.192707
|
||
|
||
Printed all double excitations greater than 0.053516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.3496312016 9.5139489584
|
||
2 0.6896087101 18.7652075658
|
||
3 0.7228886143 19.6707998250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.010035865750496
|
||
@@ 6 2 -108.670058357218565
|
||
@@ 6 3 -108.636778453033912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2369 % / 0.9866 %
|
||
|
||
||T1||/||T2|| : 8.9850
|
||
|
||
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 | 17 | | 0.950721 |
|
||
| 6 1 | 2 2 | 18 | | -0.276273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026183 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044426 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023315 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 0.9830 %
|
||
|
||
||T1||/||T2|| : 8.8437
|
||
|
||
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 | 69 | | 0.251824 |
|
||
| 5 2 | 1 1 | 33 | | 0.935724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.022539 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023226 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2423 % / 1.8970 %
|
||
|
||
||T1||/||T2|| : 6.7636
|
||
|
||
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 | 69 | | 0.900264 |
|
||
| 5 2 | 1 1 | 33 | | -0.288410 |
|
||
| 6 1 | 2 2 | 18 | | 0.262256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.043961 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.046458 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.041253 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.031083 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.031725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.4002136165 10.8903664845
|
||
2 0.6997551036 19.0413049757
|
||
3 0.7308058522 19.8862388273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.959453450851385
|
||
@@ 7 2 -108.659911963791771
|
||
@@ 7 3 -108.628861215138073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3444 %
|
||
|
||
Double Excitation Contribution : 5.6556 %
|
||
|
||
||T1||/||T2|| : 4.0843
|
||
|
||
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 | 17 | | 0.937661 |
|
||
| 7 1 | 2 2 | 18 | | -0.236248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079618 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125793 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.054489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.194262
|
||
|
||
Printed all double excitations greater than 0.047563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7382 %
|
||
|
||
Double Excitation Contribution : 4.2618 %
|
||
|
||
||T1||/||T2|| : 4.7396
|
||
|
||
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 | 41 | | 0.968720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.042285 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.042111 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044368 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.041763 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043336 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042751 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046532 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053689 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195692
|
||
|
||
Printed all double excitations greater than 0.041288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8401 %
|
||
|
||
Double Excitation Contribution : 7.1599 %
|
||
|
||
||T1||/||T2|| : 3.6009
|
||
|
||
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 | 69 | | 0.940144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055271 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.099476 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.054602 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.095368 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.060379 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.057406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.192707
|
||
|
||
Printed all double excitations greater than 0.053516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.3496312016 9.5139489584
|
||
2 0.6896087101 18.7652075658
|
||
3 0.7228886143 19.6707998250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.010035865750510
|
||
@@ 7 2 -108.670058357218551
|
||
@@ 7 3 -108.636778453033543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2369 % / 0.9866 %
|
||
|
||
||T1||/||T2|| : 8.9850
|
||
|
||
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 | 17 | | 0.950721 |
|
||
| 7 1 | 2 2 | 18 | | -0.276273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024456 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044426 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026183 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2794 % / 0.9830 %
|
||
|
||
||T1||/||T2|| : 8.8437
|
||
|
||
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 | 69 | | 0.251824 |
|
||
| 5 3 | 1 1 | 41 | | 0.935724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023226 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.022539 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2423 % / 1.8970 %
|
||
|
||
||T1||/||T2|| : 6.7636
|
||
|
||
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 | 69 | | 0.900264 |
|
||
| 5 3 | 1 1 | 41 | | -0.288410 |
|
||
| 7 1 | 2 2 | 18 | | 0.262256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.046458 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.043961 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.031725 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.041253 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.031083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.4447645425 12.1026588499
|
||
2 0.4589595824 12.4889255323
|
||
3 0.8788284070 23.9141374384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.914902524810060
|
||
@@ 8 2 -108.900707484989127
|
||
@@ 8 3 -108.480838660313651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5234 %
|
||
|
||
Double Excitation Contribution : 2.4766 %
|
||
|
||
||T1||/||T2|| : 6.2752
|
||
|
||
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 | 33 | | -0.669088 |
|
||
| 7 2 | 1 1 | 17 | | 0.669088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009198 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007754 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010099 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012538 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010680 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009386 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010572 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006850 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006792 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008089 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008008 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017137 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009953 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010572 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009724 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011015 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007906 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010218 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008131 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012538 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010680 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009386 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010572 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006850 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011015 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007906 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006792 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008089 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008008 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010218 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008131 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009198 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007754 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010099 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017137 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009953 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010572 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009724 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007793 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007983 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016949 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011400 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006662 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.007911 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015779 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007911 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006573 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016949 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011400 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006573 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006662 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009081 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009510 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007979 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015779 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008675 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008675 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006893 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006893 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018285 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007371 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018285 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007371 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012110 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012110 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008592 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007793 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007983 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006662 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015779 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007911 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015779 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.007911 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016949 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011400 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006573 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016949 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011400 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006573 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009081 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009510 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006662 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007979 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018285 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007371 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008675 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006893 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008675 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018285 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007371 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006893 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012110 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012110 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008592 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009198 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007754 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010572 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010461 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009506 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008038 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011627 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008162 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006716 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009911 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010099 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007698 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010572 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007588 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009549 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011015 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.011272 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006796 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008157 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007906 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.011715 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015962 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008201 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009198 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007754 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010572 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007588 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.011715 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015962 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008162 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008201 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008038 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009911 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010099 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007698 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010572 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010461 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009549 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011015 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.011272 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006796 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008157 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007906 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009506 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011627 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
Printed all double excitations greater than 0.006295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5318 %
|
||
|
||
Double Excitation Contribution : 3.4682 %
|
||
|
||
||T1||/||T2|| : 5.2758
|
||
|
||
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 | 33 | | 0.669963 |
|
||
| 7 2 | 1 1 | 17 | | 0.669963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056653 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.196501
|
||
|
||
Printed all double excitations greater than 0.037246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3978 %
|
||
|
||
Double Excitation Contribution : 5.6022 %
|
||
|
||
||T1||/||T2|| : 4.1049
|
||
|
||
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 | 34 | | 0.659681 |
|
||
| 7 2 | 2 1 | 18 | | 0.659546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.053848 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.053857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.194317
|
||
|
||
Printed all double excitations greater than 0.047338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.4066965839 11.0667770006
|
||
2 0.4395750338 11.9614451326
|
||
3 0.8686384881 23.6368556400
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.952970483472726
|
||
@@ 8 2 -108.920092033589398
|
||
@@ 8 3 -108.491028579219062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1079 % / 0.5210 %
|
||
|
||
||T1||/||T2|| : 12.5703
|
||
|
||
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 | 33 | | 0.668188 |
|
||
| 6 3 | 2 1 | 34 | | -0.214672 |
|
||
| 7 2 | 1 1 | 17 | | 0.668188 |
|
||
| 7 2 | 2 1 | 18 | | -0.214672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003211 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003603 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005236 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003922 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004776 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003443 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004230 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006146 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006457 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005428 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003964 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003603 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005236 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003922 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004776 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003443 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004230 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003211 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004927 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006146 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006457 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004900 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005428 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003964 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003798 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003185 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004017 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008536 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005765 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003559 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003972 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003836 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003615 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003379 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004249 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003929 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004757 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004660 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003946 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007712 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007034 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004201 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003260 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004358 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003474 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004085 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009131 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004517 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003577 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003343 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003674 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008772 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003574 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005948 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003958 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003798 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003185 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004017 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007712 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003972 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004249 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003929 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008536 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005765 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003379 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004757 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004660 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003559 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003946 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003836 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003615 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008772 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003574 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003260 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004358 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003474 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004085 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009131 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004517 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003577 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003343 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003674 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005948 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007034 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004201 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003958 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003940 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004644 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003211 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003860 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003923 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004337 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005432 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003817 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003311 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004514 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004921 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003757 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005388 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003562 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004579 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005461 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003475 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005604 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003312 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004029 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003916 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007651 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005952 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003940 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004644 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003211 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003860 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004900 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005388 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003562 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007651 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005952 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003817 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004514 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004921 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003757 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003923 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004579 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005461 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003475 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005604 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003312 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004029 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003916 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004927 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004337 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005432 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.003172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.8714 %
|
||
|
||
||T1||/||T2|| : 9.9252
|
||
|
||
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 | 33 | | 0.673520 |
|
||
| 7 2 | 1 1 | 17 | | -0.673520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028609 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2516 % / 1.4039 %
|
||
|
||
||T1||/||T2|| : 7.7073
|
||
|
||
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 | 33 | | 0.214720 |
|
||
| 6 3 | 2 1 | 34 | | 0.661715 |
|
||
| 7 2 | 1 1 | 17 | | 0.214716 |
|
||
| 7 2 | 2 1 | 18 | | 0.661702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.026552 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.026552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198338
|
||
|
||
|
||
Printed all double excitations greater than 0.025734
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3596670673451996
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3780580727770086
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3770146295833143
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3775137650071798
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3775379553998448
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3775403213277713
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3775419287565711
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3775428400542467
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3775429197460056
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3775429485951776
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3775429559960486
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.377542955996
|
||
Final 2-norm of the CC vector function: 1.94235582D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
|
||
Total RSTAR energy: -109.3596670673
|
||
|
||
Total CC3 energy: -109.3775429560
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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= 0.729626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5978944562 16.2695357641
|
||
2 0.6770342203 18.4230382921
|
||
3 0.7253093204 19.7366705896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.779648499816787
|
||
@@ 1 2 -108.700508735687521
|
||
@@ 1 3 -108.652233635555106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2848 %
|
||
|
||
Double Excitation Contribution : 7.7152 %
|
||
|
||
||T1||/||T2|| : 3.4585
|
||
|
||
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 | 28 | | 0.941906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070472 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055801 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055801 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101131 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.192130
|
||
|
||
Printed all double excitations greater than 0.055553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9599 %
|
||
|
||
Double Excitation Contribution : 7.0401 %
|
||
|
||
||T1||/||T2|| : 3.6338
|
||
|
||
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 | 29 | | 0.655441 |
|
||
| 2 2 | 1 1 | 55 | | -0.330865 |
|
||
| 3 3 | 1 1 | 70 | | -0.330865 |
|
||
| 5 5 | 1 1 | 85 | | 0.516785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058754 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056169 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.192831
|
||
|
||
Printed all double excitations greater than 0.053066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0545 %
|
||
|
||
Double Excitation Contribution : 11.9455 %
|
||
|
||
||T1||/||T2|| : 2.7150
|
||
|
||
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 | 29 | | 0.603967 |
|
||
| 5 5 | 1 1 | 85 | | -0.704994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127792 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127792 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080680 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.187675
|
||
|
||
Printed all double excitations greater than 0.069125
|
||
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= 0.725309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597892 16.269469
|
||
2 0.677039 18.423169
|
||
3 0.725317 19.736877
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.652226034523210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2851 %
|
||
|
||
Double Excitation Contribution : 7.7149 %
|
||
|
||
||T1||/||T2|| : 3.4586
|
||
|
||
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 | 28 | | 0.941906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070469 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055800 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055800 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101127 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.192130
|
||
|
||
Printed all double excitations greater than 0.055552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9602 %
|
||
|
||
Double Excitation Contribution : 7.0398 %
|
||
|
||
||T1||/||T2|| : 3.6339
|
||
|
||
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 | 29 | | 0.655471 |
|
||
| 2 2 | 1 1 | 55 | | -0.330866 |
|
||
| 3 3 | 1 1 | 70 | | -0.330866 |
|
||
| 5 5 | 1 1 | 85 | | 0.516743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058761 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056176 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.192832
|
||
|
||
Printed all double excitations greater than 0.053065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0608 %
|
||
|
||
Double Excitation Contribution : 11.9392 %
|
||
|
||
||T1||/||T2|| : 2.7158
|
||
|
||
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 | 29 | | 0.603970 |
|
||
| 5 5 | 1 1 | 85 | | -0.705035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.127748 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.127748 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080654 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.187681
|
||
|
||
Printed all double excitations greater than 0.069106
|
||
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= 0.677039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597952 16.271095
|
||
2 0.677133 18.425716
|
||
|
||
Converged root to diff. -0.000094 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.700410349334078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3278 %
|
||
|
||
Double Excitation Contribution : 7.6722 %
|
||
|
||
||T1||/||T2|| : 3.4690
|
||
|
||
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 | 28 | | 0.942155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070099 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055618 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055618 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100772 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.192175
|
||
|
||
Printed all double excitations greater than 0.055397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9934 %
|
||
|
||
Double Excitation Contribution : 7.0066 %
|
||
|
||
||T1||/||T2|| : 3.6431
|
||
|
||
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 | 29 | | 0.655817 |
|
||
| 2 2 | 1 1 | 55 | | -0.330535 |
|
||
| 3 3 | 1 1 | 70 | | -0.330535 |
|
||
| 5 5 | 1 1 | 85 | | 0.516979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.058596 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056059 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.192866
|
||
|
||
Printed all double excitations greater than 0.052940
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598041 16.273511
|
||
|
||
Converged root to diff. -0.000089 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.779502423131376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3916 %
|
||
|
||
Double Excitation Contribution : 7.6084 %
|
||
|
||
||T1||/||T2|| : 3.4847
|
||
|
||
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 | 28 | | 0.942519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.069579 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.055341 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.055341 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.100256 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.100256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192241
|
||
|
||
Printed all double excitations greater than 0.055167
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.690114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5536344083 15.0651585951
|
||
2 0.6570413236 17.8790038992
|
||
3 0.6829381952 18.5836936221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.823908547733225
|
||
@@ 1 2 -108.720501632361703
|
||
@@ 1 3 -108.694604760764079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4611 % / 1.3791 %
|
||
|
||
||T1||/||T2|| : 7.3036
|
||
|
||
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 | 28 | | 0.948851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046146 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.198151
|
||
|
||
|
||
Printed all double excitations greater than 0.027131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.6443 %
|
||
|
||
||T1||/||T2|| : 7.0484
|
||
|
||
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 | 29 | | -0.758914 |
|
||
| 5 5 | 1 1 | 85 | | -0.600844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198017
|
||
|
||
|
||
Printed all double excitations greater than 0.028094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 0.9789 %
|
||
|
||
||T1||/||T2|| : 8.4047
|
||
|
||
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 | 55 | | 0.680129 |
|
||
| 3 3 | 1 1 | 70 | | 0.680129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
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= 0.682938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553623 15.064849
|
||
2 0.657031 17.878723
|
||
3 0.682949 18.583995
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.694593677564683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4611 % / 1.3792 %
|
||
|
||
||T1||/||T2|| : 7.3034
|
||
|
||
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 | 28 | | 0.948866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046148 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.198151
|
||
|
||
|
||
Printed all double excitations greater than 0.027131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.6442 %
|
||
|
||
||T1||/||T2|| : 7.0485
|
||
|
||
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 | 29 | | -0.758913 |
|
||
| 5 5 | 1 1 | 85 | | -0.600862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029429 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029429 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030989 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198017
|
||
|
||
|
||
Printed all double excitations greater than 0.028093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4170 % / 0.9788 %
|
||
|
||
||T1||/||T2|| : 8.4047
|
||
|
||
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 | 55 | | 0.680133 |
|
||
| 3 3 | 1 1 | 70 | | 0.680133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198599
|
||
|
||
|
||
Printed all double excitations greater than 0.023630
|
||
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= 0.657031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553663 15.065946
|
||
2 0.657074 17.879906
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.720468489830566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4598 % / 1.3762 %
|
||
|
||
||T1||/||T2|| : 7.3121
|
||
|
||
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 | 28 | | 0.948916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046083 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3279 % / 1.6401 %
|
||
|
||
||T1||/||T2|| : 7.0579
|
||
|
||
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 | 29 | | -0.758903 |
|
||
| 5 5 | 1 1 | 85 | | -0.600920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.029378 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.029378 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030956 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198022
|
||
|
||
|
||
Printed all double excitations greater than 0.028057
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553778 15.069053
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.553778 15.069057
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.823765269355491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4555 % / 1.3642 %
|
||
|
||
||T1||/||T2|| : 7.3455
|
||
|
||
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 | 28 | | 0.949063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045813 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
|
||
Printed all single excitations greater than 0.198172
|
||
|
||
|
||
Printed all double excitations greater than 0.026979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.659446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5254205211 14.2974196714
|
||
2 0.6341742543 17.2567592908
|
||
3 0.6501071332 17.6903149797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.852122434897353
|
||
@@ 2 2 -108.743368701659818
|
||
@@ 2 3 -108.727435822776286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0025 %
|
||
|
||
Double Excitation Contribution : 14.9975 %
|
||
|
||
||T1||/||T2|| : 2.3807
|
||
|
||
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 | 66 | | 0.892667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142503 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079059 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242752 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088822 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184394
|
||
|
||
Printed all double excitations greater than 0.077453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8955 %
|
||
|
||
Double Excitation Contribution : 7.1045 %
|
||
|
||
||T1||/||T2|| : 3.6160
|
||
|
||
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 | 31 | | 0.195981 |
|
||
| 2 1 | 1 2 | 16 | | 0.936173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 |
|
||
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054894 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094714 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192765
|
||
|
||
Printed all double excitations greater than 0.053309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7762 %
|
||
|
||
Double Excitation Contribution : 5.2238 %
|
||
|
||
||T1||/||T2|| : 4.2595
|
||
|
||
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 | 31 | | 0.942352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073381 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054621 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.194706
|
||
|
||
Printed all double excitations greater than 0.045711
|
||
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= 0.650107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525445 14.298082
|
||
2 0.634185 17.257042
|
||
3 0.650147 17.691405
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.727395765898635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0182 %
|
||
|
||
Double Excitation Contribution : 14.9818 %
|
||
|
||
||T1||/||T2|| : 2.3822
|
||
|
||
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 | 66 | | 0.892759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142397 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079024 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242600 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088788 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.105085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184411
|
||
|
||
Printed all double excitations greater than 0.077413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9014 %
|
||
|
||
Double Excitation Contribution : 7.0986 %
|
||
|
||
||T1||/||T2|| : 3.6176
|
||
|
||
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 | 31 | | 0.196005 |
|
||
| 2 1 | 1 2 | 16 | | 0.936202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 |
|
||
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054869 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094669 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192771
|
||
|
||
Printed all double excitations greater than 0.053287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7802 %
|
||
|
||
Double Excitation Contribution : 5.2198 %
|
||
|
||
||T1||/||T2|| : 4.2612
|
||
|
||
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 | 31 | | 0.942394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073342 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054589 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.194710
|
||
|
||
Printed all double excitations greater than 0.045694
|
||
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= 0.634185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525487 14.299224
|
||
2 0.634198 17.257407
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.743344887066129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0488 %
|
||
|
||
Double Excitation Contribution : 14.9512 %
|
||
|
||
||T1||/||T2|| : 2.3850
|
||
|
||
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 | 66 | | 0.892932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.142200 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078936 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.242284 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088724 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.104929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184444
|
||
|
||
Printed all double excitations greater than 0.077333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9126 %
|
||
|
||
Double Excitation Contribution : 7.0874 %
|
||
|
||
||T1||/||T2|| : 3.6207
|
||
|
||
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 | 31 | | 0.195997 |
|
||
| 2 1 | 1 2 | 16 | | 0.936268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 |
|
||
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | -0.054826 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094575 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192782
|
||
|
||
Printed all double excitations greater than 0.053244
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525765 14.306805
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525765 14.306789
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.851778109844361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2416 %
|
||
|
||
Double Excitation Contribution : 14.7584 %
|
||
|
||
||T1||/||T2|| : 2.4033
|
||
|
||
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 | 66 | | 0.894015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.141006 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.078404 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.240315 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.088299 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.103934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.184653
|
||
|
||
Printed all double excitations greater than 0.076833
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.651202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4398545358 11.9690507697
|
||
2 0.6177310529 16.8093170202
|
||
3 0.6438965957 17.5213176580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.937688420214215
|
||
@@ 2 2 -108.759811903047066
|
||
@@ 2 3 -108.733646360264004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
|
||
|
||
||T1||/||T2|| : 6.6237
|
||
|
||
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 | 66 | | 0.943045 |
|
||
| 6 5 | 2 1 | 67 | | -0.277684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073077 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037538 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.4191 %
|
||
|
||
||T1||/||T2|| : 7.3224
|
||
|
||
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 | 31 | | 0.559106 |
|
||
| 2 1 | 1 2 | 16 | | 0.798576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027676 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039081 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.6681 %
|
||
|
||
||T1||/||T2|| : 6.9726
|
||
|
||
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 | 31 | | 0.802845 |
|
||
| 2 1 | 1 2 | 16 | | -0.550245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031689 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028393
|
||
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= 0.643897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439845 11.968799
|
||
2 0.617723 16.809086
|
||
3 0.643900 17.521408
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.733643037870749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
|
||
|
||
||T1||/||T2|| : 6.6237
|
||
|
||
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 | 66 | | 0.943046 |
|
||
| 6 5 | 2 1 | 67 | | -0.277681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034115 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.073078 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033993 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037539 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.4197 %
|
||
|
||
||T1||/||T2|| : 7.3212
|
||
|
||
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 | 31 | | 0.558637 |
|
||
| 2 1 | 1 2 | 16 | | 0.798910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027678 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039099 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198160
|
||
|
||
|
||
Printed all double excitations greater than 0.027067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.6677 %
|
||
|
||
||T1||/||T2|| : 6.9734
|
||
|
||
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 | 31 | | 0.803103 |
|
||
| 2 1 | 1 2 | 16 | | -0.549860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.031683 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197975
|
||
|
||
|
||
Printed all double excitations greater than 0.028390
|
||
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= 0.617723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439897 11.970210
|
||
2 0.617783 16.810729
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.759760007038082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 1.9204 %
|
||
|
||
||T1||/||T2|| : 6.6341
|
||
|
||
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 | 66 | | 0.943091 |
|
||
| 6 5 | 2 1 | 67 | | -0.277652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.034032 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.072911 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033945 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037461 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4106 % / 1.4151 %
|
||
|
||
||T1||/||T2|| : 7.3332
|
||
|
||
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 | 31 | | 0.558501 |
|
||
| 2 1 | 1 2 | 16 | | 0.799047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027621 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039020 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027023
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440137 11.976738
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440137 11.976745
|
||
|
||
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 -108.937405676225424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2975 % / 1.8881 %
|
||
|
||
||T1||/||T2|| : 6.6897
|
||
|
||
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 | 66 | | 0.943332 |
|
||
| 6 5 | 2 1 | 67 | | -0.277456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.033665 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071978 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.033669 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.037095 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.659446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5254205211 14.2974196714
|
||
2 0.6341742543 17.2567592908
|
||
3 0.6501071332 17.6903149797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.852122434897367
|
||
@@ 3 2 -108.743368701659904
|
||
@@ 3 3 -108.727435822776272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0025 %
|
||
|
||
Double Excitation Contribution : 14.9975 %
|
||
|
||
||T1||/||T2|| : 2.3807
|
||
|
||
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 | 66 | | 0.892667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242752 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088822 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079059 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142503 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184394
|
||
|
||
Printed all double excitations greater than 0.077453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8955 %
|
||
|
||
Double Excitation Contribution : 7.1045 %
|
||
|
||
||T1||/||T2|| : 3.6160
|
||
|
||
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 | 39 | | 0.195981 |
|
||
| 3 1 | 1 2 | 16 | | 0.936173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086378 |
|
||
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054894 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091499 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192765
|
||
|
||
Printed all double excitations greater than 0.053309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7762 %
|
||
|
||
Double Excitation Contribution : 5.2238 %
|
||
|
||
||T1||/||T2|| : 4.2595
|
||
|
||
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 | 39 | | 0.942352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054621 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073381 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056356 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.194706
|
||
|
||
Printed all double excitations greater than 0.045711
|
||
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= 0.650107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525445 14.298082
|
||
2 0.634185 17.257042
|
||
3 0.650147 17.691405
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.727395765898621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0182 %
|
||
|
||
Double Excitation Contribution : 14.9818 %
|
||
|
||
||T1||/||T2|| : 2.3822
|
||
|
||
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 | 66 | | 0.892759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242600 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088788 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079024 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142397 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.105085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184411
|
||
|
||
Printed all double excitations greater than 0.077413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9014 %
|
||
|
||
Double Excitation Contribution : 7.0986 %
|
||
|
||
||T1||/||T2|| : 3.6176
|
||
|
||
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 | 39 | | 0.196005 |
|
||
| 3 1 | 1 2 | 16 | | 0.936202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086321 |
|
||
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054869 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091453 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192771
|
||
|
||
Printed all double excitations greater than 0.053287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7802 %
|
||
|
||
Double Excitation Contribution : 5.2198 %
|
||
|
||
||T1||/||T2|| : 4.2612
|
||
|
||
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 | 39 | | 0.942394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054589 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073342 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.056324 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.194710
|
||
|
||
Printed all double excitations greater than 0.045694
|
||
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= 0.634185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525487 14.299224
|
||
2 0.634198 17.257407
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.743344887066215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0488 %
|
||
|
||
Double Excitation Contribution : 14.9512 %
|
||
|
||
||T1||/||T2|| : 2.3850
|
||
|
||
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 | 66 | | 0.892932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.242284 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088724 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078936 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.142200 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.104929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.184444
|
||
|
||
Printed all double excitations greater than 0.077333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9126 %
|
||
|
||
Double Excitation Contribution : 7.0874 %
|
||
|
||
||T1||/||T2|| : 3.6207
|
||
|
||
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 | 39 | | 0.195997 |
|
||
| 3 1 | 1 2 | 16 | | 0.936268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.086206 |
|
||
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | -0.054826 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091366 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.192782
|
||
|
||
Printed all double excitations greater than 0.053244
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525765 14.306805
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.525765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.525765 14.306789
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.851778109844389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2416 %
|
||
|
||
Double Excitation Contribution : 14.7584 %
|
||
|
||
||T1||/||T2|| : 2.4033
|
||
|
||
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 | 66 | | 0.894015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.240315 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.088299 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.078404 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.141006 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.103934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.184653
|
||
|
||
Printed all double excitations greater than 0.076833
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.651202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4398545358 11.9690507697
|
||
2 0.6177310529 16.8093170202
|
||
3 0.6438965957 17.5213176580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.937688420214243
|
||
@@ 3 2 -108.759811903047108
|
||
@@ 3 3 -108.733646360264018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
|
||
|
||
||T1||/||T2|| : 6.6237
|
||
|
||
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 | 66 | | 0.943045 |
|
||
| 7 5 | 2 1 | 67 | | -0.277684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037538 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073077 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.4191 %
|
||
|
||
||T1||/||T2|| : 7.3224
|
||
|
||
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 | 39 | | 0.559106 |
|
||
| 3 1 | 1 2 | 16 | | 0.798576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027676 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041724 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198161
|
||
|
||
|
||
Printed all double excitations greater than 0.027062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.6681 %
|
||
|
||
||T1||/||T2|| : 6.9726
|
||
|
||
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 | 39 | | 0.802845 |
|
||
| 3 1 | 1 2 | 16 | | -0.550245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033654 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031689 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197974
|
||
|
||
|
||
Printed all double excitations greater than 0.028393
|
||
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= 0.643897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439845 11.968799
|
||
2 0.617723 16.809086
|
||
3 0.643900 17.521408
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.733643037870777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 1.9263 %
|
||
|
||
||T1||/||T2|| : 6.6237
|
||
|
||
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 | 66 | | 0.943046 |
|
||
| 7 5 | 2 1 | 67 | | -0.277681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037539 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030759 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.073078 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033993 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034115 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
|
||
Printed all double excitations greater than 0.029856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.4197 %
|
||
|
||
||T1||/||T2|| : 7.3212
|
||
|
||
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 | 39 | | 0.558637 |
|
||
| 3 1 | 1 2 | 16 | | 0.798910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027678 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041739 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198160
|
||
|
||
|
||
Printed all double excitations greater than 0.027067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3473 % / 1.6677 %
|
||
|
||
||T1||/||T2|| : 6.9734
|
||
|
||
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 | 39 | | 0.803103 |
|
||
| 3 1 | 1 2 | 16 | | -0.549860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033652 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.031683 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197975
|
||
|
||
|
||
Printed all double excitations greater than 0.028390
|
||
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= 0.617723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439897 11.970210
|
||
2 0.617783 16.810729
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.759760007038125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3013 % / 1.9204 %
|
||
|
||
||T1||/||T2|| : 6.6341
|
||
|
||
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 | 66 | | 0.943091 |
|
||
| 7 5 | 2 1 | 67 | | -0.277652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037461 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030694 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.072911 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033945 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.034032 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
|
||
Printed all double excitations greater than 0.029811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4106 % / 1.4151 %
|
||
|
||
||T1||/||T2|| : 7.3332
|
||
|
||
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 | 39 | | 0.558501 |
|
||
| 3 1 | 1 2 | 16 | | 0.799047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027621 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041656 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027023
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440137 11.976738
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440137 11.976745
|
||
|
||
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 -108.937405676225453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2975 % / 1.8881 %
|
||
|
||
||T1||/||T2|| : 6.6897
|
||
|
||
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 | 66 | | 0.943332 |
|
||
| 7 5 | 2 1 | 67 | | -0.277456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.037095 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030377 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071978 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.033669 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.033665 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.197802
|
||
|
||
|
||
Printed all double excitations greater than 0.029568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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= 0.897280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6992611782 19.0278645829
|
||
2 0.7040504095 19.1581861949
|
||
3 0.7867297226 21.4080047517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.678281777802994
|
||
@@ 4 2 -108.673492546538185
|
||
@@ 4 3 -108.590813233371222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4102 %
|
||
|
||
Double Excitation Contribution : 5.5898 %
|
||
|
||
||T1||/||T2|| : 4.1097
|
||
|
||
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 | 32 | | 0.683592 |
|
||
| 3 2 | 1 1 | 17 | | 0.683592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047413 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.194330
|
||
|
||
Printed all double excitations greater than 0.047285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6860 %
|
||
|
||
Double Excitation Contribution : 5.3140 %
|
||
|
||
||T1||/||T2|| : 4.2212
|
||
|
||
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 | 32 | | 0.684704 |
|
||
| 3 2 | 1 1 | 17 | | -0.684704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010519 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010519 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014608 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011187 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011729 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011031 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014608 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011187 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011031 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025298 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015414 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036831 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017809 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014608 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011031 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011187 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011729 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014608 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011031 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011187 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016719 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016719 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016719 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016719 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033582 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010900 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025298 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036831 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015414 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017809 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033582 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010900 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009403 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043371 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012958 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017487 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043371 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020577 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036564 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023535 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021313 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031715 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011288 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021792 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010523 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009403 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043371 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020577 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036564 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023535 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043371 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012958 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017487 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021313 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031715 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011288 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021792 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010523 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014784 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010395 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014656 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009930 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039416 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019429 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014784 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010395 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010091 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014656 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009930 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039416 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019429 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010091 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010847 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010847 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021972 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014143 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033522 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016054 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011864 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012026 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009654 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021972 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017621 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.030044 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016054 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010826 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012026 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021972 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017621 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.030044 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016054 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010826 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021972 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014143 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033522 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016054 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011864 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.009221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0319 %
|
||
|
||
Double Excitation Contribution : 97.9681 %
|
||
|
||
||T1||/||T2|| : 0.1440
|
||
|
||
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 | 9 | | -0.135612 |
|
||
| 8 5 | 1 1 | 47 | | 0.030955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.370376 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.832862 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232250 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.028509
|
||
|
||
Printed all double excitations greater than 0.197958
|
||
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= 0.786730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699717 19.040255
|
||
2 0.704519 19.170938
|
||
3 0.790405 21.508004
|
||
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= 0.790405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699704 19.039924
|
||
2 0.704506 19.170596
|
||
3 0.790287 21.504796
|
||
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= 0.790287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.699705 19.039935
|
||
2 0.704507 19.170607
|
||
3 0.790290 21.504898
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.587252462247548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4637 %
|
||
|
||
Double Excitation Contribution : 5.5363 %
|
||
|
||
||T1||/||T2|| : 4.1307
|
||
|
||
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 | 32 | | 0.683782 |
|
||
| 3 2 | 1 1 | 17 | | 0.683782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047117 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.194385
|
||
|
||
Printed all double excitations greater than 0.047059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7425 %
|
||
|
||
Double Excitation Contribution : 5.2575 %
|
||
|
||
||T1||/||T2|| : 4.2451
|
||
|
||
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 | 32 | | 0.684906 |
|
||
| 3 2 | 1 1 | 17 | | -0.684906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010512 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010512 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014579 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011185 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011660 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011007 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014579 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011185 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011007 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025227 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015385 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036412 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017658 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014579 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011007 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011185 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011660 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014579 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011007 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011185 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016673 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016673 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016673 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016673 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033269 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010824 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025227 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036412 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015385 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033269 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010824 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009392 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043080 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012949 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017424 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043080 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020507 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036291 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023356 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021268 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031525 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011262 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021727 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010506 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009392 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043080 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020507 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036291 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023356 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043080 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012949 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017424 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021268 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031525 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011262 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021727 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010506 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014659 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010354 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014617 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009911 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038948 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019255 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014659 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010354 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010075 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014617 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009911 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038948 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019255 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010075 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010844 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010844 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021737 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014083 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033357 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016034 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011839 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011900 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009639 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021737 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017511 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029929 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016034 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010812 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011900 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021737 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017511 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029929 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016034 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010812 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021737 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014083 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033357 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016034 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011839 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194672
|
||
|
||
Printed all double excitations greater than 0.009172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1222 %
|
||
|
||
Double Excitation Contribution : 97.8778 %
|
||
|
||
||T1||/||T2|| : 0.1472
|
||
|
||
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 | 9 | | -0.138777 |
|
||
| 8 5 | 1 1 | 47 | | 0.031457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.373689 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.830524 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.232481 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.232481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.029135
|
||
|
||
Printed all double excitations greater than 0.197866
|
||
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= 0.704507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700034 19.048899
|
||
2 0.704845 19.179809
|
||
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= 0.704845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700033 19.048870
|
||
2 0.704844 19.179780
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.672699004901432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5010 %
|
||
|
||
Double Excitation Contribution : 5.4990 %
|
||
|
||
||T1||/||T2|| : 4.1455
|
||
|
||
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 | 32 | | 0.683915 |
|
||
| 3 2 | 1 1 | 17 | | 0.683915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7817 %
|
||
|
||
Double Excitation Contribution : 5.2183 %
|
||
|
||
||T1||/||T2|| : 4.2618
|
||
|
||
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 | 32 | | 0.685045 |
|
||
| 3 2 | 1 1 | 17 | | -0.685045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014559 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.011184 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011612 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010988 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014559 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011184 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010988 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025176 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015365 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036134 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.017558 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014559 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010988 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011184 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011612 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014559 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010988 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.011184 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.016638 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016638 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016638 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.016638 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.033059 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010775 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025176 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036134 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015365 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.017558 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.033059 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010775 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009384 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042877 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012942 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017380 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042877 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020458 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036106 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023233 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021237 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.031395 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.011243 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021682 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.010494 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009384 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042877 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020458 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036106 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023233 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042877 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012942 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017380 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021237 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.031395 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.011243 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021682 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.010494 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014577 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010326 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014588 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009897 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038641 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.019142 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014577 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010326 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010065 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014588 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009897 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038641 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.019142 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010065 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010843 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010843 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.021547 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.014034 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.033230 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016017 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011817 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011825 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009626 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.021547 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.017426 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.029838 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016017 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.010799 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011825 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.021547 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.017426 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.029838 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016017 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.010799 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.021547 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.014034 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.033230 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016017 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011817 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194712
|
||
|
||
Printed all double excitations greater than 0.009137
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700048 19.049279
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.677494814993025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5010 %
|
||
|
||
Double Excitation Contribution : 5.4990 %
|
||
|
||
||T1||/||T2|| : 4.1455
|
||
|
||
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 | 32 | | 0.683915 |
|
||
| 3 2 | 1 1 | 17 | | 0.683915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046915 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194423
|
||
|
||
Printed all double excitations greater than 0.046900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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= 0.933248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6925942338 18.8464477977
|
||
2 0.7045053453 19.1705656277
|
||
3 0.7610308302 20.7087023161
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.684948722191777
|
||
@@ 4 2 -108.673037610741460
|
||
@@ 4 3 -108.616512125800327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2866 % / 1.2605 %
|
||
|
||
||T1||/||T2|| : 7.9774
|
||
|
||
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 | 32 | | 0.697189 |
|
||
| 3 2 | 1 1 | 17 | | 0.697189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005058 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005058 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006266 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007404 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005633 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005536 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005099 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012154 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007581 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017249 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008505 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007404 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005536 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005633 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006266 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008791 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008928 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008791 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011939 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017545 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005431 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005198 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005099 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012154 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017249 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007581 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008505 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011939 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017545 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005198 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005431 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005004 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006638 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020206 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006886 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008925 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019530 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010369 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010257 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012556 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019197 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010776 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011884 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008754 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010925 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011761 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016302 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005069 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005944 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005990 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011068 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005384 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005004 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006638 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019530 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010257 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012556 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019197 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010776 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011884 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020206 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006886 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008925 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008754 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010925 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011761 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016302 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005069 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005944 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005990 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011068 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010369 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008427 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005239 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007365 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019105 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009458 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008427 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005239 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005661 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007365 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.019105 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009458 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005661 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016700 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008465 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008851 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019632 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008598 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006781 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007170 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006759 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005411 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007170 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006759 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016700 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008851 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008465 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019632 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008598 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006781 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.004975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2672 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3081 % / 1.4246 %
|
||
|
||
||T1||/||T2|| : 7.5307
|
||
|
||
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 | 32 | | 0.697592 |
|
||
| 3 2 | 1 1 | 17 | | -0.697592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006038 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005279 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005279 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006473 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006473 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005682 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012929 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007885 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.018261 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009131 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006473 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006473 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010995 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006131 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006131 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006244 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007084 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006244 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013545 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.018009 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005539 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005682 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012929 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.018261 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007885 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009131 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013545 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.018009 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005539 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005310 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006762 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022279 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007002 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009122 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.021201 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011773 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010287 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012609 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019483 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010599 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011826 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008717 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010916 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011701 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016382 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005948 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005941 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011144 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005402 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005310 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006762 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.021201 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010287 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012609 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019483 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010599 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011826 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022279 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007002 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009122 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008717 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010916 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011701 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016382 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005948 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005941 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011144 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005402 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011773 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008359 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005449 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007282 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019622 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009936 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008359 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005449 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005745 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007282 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019622 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009936 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005745 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005369 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005369 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019611 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009993 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013162 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021873 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010563 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007741 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006464 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006268 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009935 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006464 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009935 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019611 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013162 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009993 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021873 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010563 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007741 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.005265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8254 % / 99.1305 %
|
||
|
||
||T1||/||T2|| : 0.0210
|
||
|
||
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 | 32 | | 0.014332 |
|
||
| 3 2 | 1 1 | 17 | | -0.014332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.363150 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.832355 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246593 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.004201
|
||
|
||
|
||
Printed all double excitations greater than 0.199956
|
||
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= 0.761031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693285 18.865244
|
||
2 0.705229 19.190246
|
||
3 0.767059 20.872725
|
||
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= 0.767059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693274 18.864941
|
||
2 0.705218 19.189945
|
||
3 0.766860 20.867319
|
||
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= 0.766860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693274 18.864951
|
||
2 0.705218 19.189955
|
||
3 0.766866 20.867498
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.610676508383563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2821 % / 1.2372 %
|
||
|
||
||T1||/||T2|| : 8.0511
|
||
|
||
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 | 32 | | 0.697278 |
|
||
| 3 2 | 1 1 | 17 | | 0.697278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005053 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005053 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007379 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005511 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005077 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012098 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007557 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016965 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008404 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007379 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005511 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006246 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008736 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008871 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008736 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011731 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017269 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005349 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005116 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005077 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012098 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016965 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007557 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008404 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011731 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017269 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005116 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005349 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004990 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006629 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019973 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006880 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008876 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019299 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010311 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010202 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012403 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018973 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010629 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011750 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008722 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010890 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011622 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016154 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005036 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005921 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005952 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011017 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005371 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004990 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006629 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019299 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010202 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012403 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018973 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010629 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011750 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019973 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006880 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008876 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008722 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010890 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011622 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016154 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005036 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005921 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005952 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011017 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005371 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010311 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008297 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005207 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007330 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004944 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018781 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009340 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008297 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005207 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005643 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007330 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004944 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018781 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009340 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005643 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005307 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005307 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016321 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008385 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008727 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019440 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008565 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006745 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007028 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006625 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005391 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010061 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007028 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010061 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006625 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016321 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008727 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008385 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019440 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008565 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006745 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198475
|
||
|
||
|
||
Printed all double excitations greater than 0.004930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 1.3981 %
|
||
|
||
||T1||/||T2|| : 7.6016
|
||
|
||
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 | 32 | | 0.697700 |
|
||
| 3 2 | 1 1 | 17 | | -0.697700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006044 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005274 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005274 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006454 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006454 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005652 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012868 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007859 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017939 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009017 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006454 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006454 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010840 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006067 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006067 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006221 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007051 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006221 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013313 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017712 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005456 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005652 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012868 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017939 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007859 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009017 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013313 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017712 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005456 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005299 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006753 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022039 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006995 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009070 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020965 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011708 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010230 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012447 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019251 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010443 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011682 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008683 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010879 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011555 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016228 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005927 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005900 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011091 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005388 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005299 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006753 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020965 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010230 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012447 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019251 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010443 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011682 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022039 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006995 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009070 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008683 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011555 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016228 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005927 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005900 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011091 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005388 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011708 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008226 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005409 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007242 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019254 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009799 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008226 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005409 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005726 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007242 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019254 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009799 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005726 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005363 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005363 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019213 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009904 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013024 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021674 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010530 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007701 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006347 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006246 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009956 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006347 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009956 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019213 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013024 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009904 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021674 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010530 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007701 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.005217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8232 % / 99.1478 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
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 | 32 | | 0.011404 |
|
||
| 2 3 | 2 1 | 33 | | -0.003549 |
|
||
| 3 2 | 1 1 | 17 | | -0.011404 |
|
||
| 3 2 | 2 1 | 18 | | 0.003549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.368788 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.829603 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.246956 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.246956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.003407
|
||
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
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= 0.705218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693491 18.870853
|
||
2 0.705442 19.196060
|
||
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= 0.705442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693491 18.870842
|
||
2 0.705442 19.196049
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.672101114535195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2808 % / 1.2312 %
|
||
|
||
||T1||/||T2|| : 8.0709
|
||
|
||
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 | 32 | | 0.697301 |
|
||
| 3 2 | 1 1 | 17 | | 0.697301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006240 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007371 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005630 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005504 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005071 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012076 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007547 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016877 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008371 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007371 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005504 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005630 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006240 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008720 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008850 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008720 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011680 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017211 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005336 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005093 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005071 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012076 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016877 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007547 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008371 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011680 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017211 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005093 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005336 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004984 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006627 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019898 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006878 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008859 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019226 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010297 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010185 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012354 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018899 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010579 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011704 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008713 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010879 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011575 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016103 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005027 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005915 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005940 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010999 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005365 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004984 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006627 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019226 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010185 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012354 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018899 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010579 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011704 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019898 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006878 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008859 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008713 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010879 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011575 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016103 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005027 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005915 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005940 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010999 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005365 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010297 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008280 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005203 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007317 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018696 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009308 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008280 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005203 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005636 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007317 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018696 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009308 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005636 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005304 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005304 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016263 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008367 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008707 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019401 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008557 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006739 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007010 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006609 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005388 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010059 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007010 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010059 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006609 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016263 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008707 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008367 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019401 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008557 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006739 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.004918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3016 % / 1.3912 %
|
||
|
||
||T1||/||T2|| : 7.6204
|
||
|
||
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 | 32 | | 0.697727 |
|
||
| 3 2 | 1 1 | 17 | | -0.697727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006049 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005273 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005273 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006448 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006448 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005644 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012846 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007850 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017844 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008985 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006448 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006448 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010794 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.006046 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.006046 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006217 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.007040 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006217 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.013253 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017644 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005441 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005644 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012846 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017844 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007850 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008985 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.013253 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.017644 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005441 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005294 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006751 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.021962 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006993 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009052 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020891 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011690 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010213 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012396 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019178 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010393 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011636 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008673 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010868 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011508 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016178 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.005920 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.005888 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011074 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005384 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005294 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006751 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020891 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010213 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012396 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019178 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010393 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011636 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.021962 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006993 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009052 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008673 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010868 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011508 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016178 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005920 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005888 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011074 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005384 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011690 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.008204 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.005402 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007226 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.019155 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009764 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008204 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005402 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005718 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007226 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.019155 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009764 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005718 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005360 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005360 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.019158 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.009881 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.013001 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021636 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.010523 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007695 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006324 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006243 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.009945 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.006324 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.009945 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.019158 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.013001 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009881 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.021636 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.010523 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007695 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198300
|
||
|
||
|
||
Printed all double excitations greater than 0.005204
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.693491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693537 18.872113
|
||
|
||
Converged root to diff. -0.000047 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.684005526719133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 1.2299 %
|
||
|
||
||T1||/||T2|| : 8.0751
|
||
|
||
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 | 32 | | 0.697307 |
|
||
| 3 2 | 1 1 | 17 | | 0.697307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005052 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005052 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006236 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007368 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005628 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005503 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005069 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012073 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007546 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016863 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.008366 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007368 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005503 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005628 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006236 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008716 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008846 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008716 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011669 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.017197 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005332 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005089 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005069 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012073 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016863 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007546 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008366 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011669 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.017197 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005089 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005332 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004985 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019888 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006876 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008856 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019215 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010290 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010180 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.012347 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018888 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010573 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011698 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008710 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010876 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.011570 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.016097 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005025 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005913 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005937 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010996 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005364 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004985 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019215 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010180 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.012347 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018888 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010573 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011698 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019888 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006876 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008856 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008710 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010876 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.011570 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016097 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005025 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005913 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005937 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010996 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005364 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010290 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.008274 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005202 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007316 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004936 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018680 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009302 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.008274 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.005202 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005635 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007316 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004936 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018680 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009302 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005635 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005305 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005305 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.016236 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.008363 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008698 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019388 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008555 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006736 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.007004 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006603 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005387 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010060 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.007004 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.010060 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006603 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016236 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.008698 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008363 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.019388 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008555 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006736 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198484
|
||
|
||
|
||
Printed all double excitations greater than 0.004916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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= 0.632063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4535697904 12.3422618313
|
||
2 0.5875337603 15.9876068885
|
||
3 0.6227345802 16.9454699224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.923973165643190
|
||
@@ 5 2 -108.790009195672226
|
||
@@ 5 3 -108.754808375806348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.669050 |
|
||
| 7 3 | 1 1 | 73 | | 0.669050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2691 %
|
||
|
||
Double Excitation Contribution : 5.7309 %
|
||
|
||
||T1||/||T2|| : 4.0558
|
||
|
||
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 | 89 | | 0.379595 |
|
||
| 5 1 | 1 2 | 29 | | 0.623005 |
|
||
| 6 2 | 1 1 | 57 | | 0.441498 |
|
||
| 7 3 | 1 1 | 73 | | 0.441498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059045 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047921 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.194185
|
||
|
||
Printed all double excitations greater than 0.047879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5421 %
|
||
|
||
Double Excitation Contribution : 7.4579 %
|
||
|
||
||T1||/||T2|| : 3.5226
|
||
|
||
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 | 89 | | -0.331921 |
|
||
| 5 1 | 1 2 | 29 | | 0.703741 |
|
||
| 6 2 | 1 1 | 57 | | -0.375539 |
|
||
| 7 3 | 1 1 | 73 | | -0.375539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056662 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087571 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056369 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056369 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.192398
|
||
|
||
Printed all double excitations greater than 0.054618
|
||
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= 0.622735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453608 12.343293
|
||
2 0.587571 15.988614
|
||
3 0.622770 16.946433
|
||
|
||
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.754772983431891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9399 %
|
||
|
||
Double Excitation Contribution : 4.0601 %
|
||
|
||
||T1||/||T2|| : 4.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.669050 |
|
||
| 7 3 | 1 1 | 73 | | 0.669050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068854 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195898
|
||
|
||
Printed all double excitations greater than 0.040299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2716 %
|
||
|
||
Double Excitation Contribution : 5.7284 %
|
||
|
||
||T1||/||T2|| : 4.0567
|
||
|
||
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 | 89 | | 0.379442 |
|
||
| 5 1 | 1 2 | 29 | | 0.623480 |
|
||
| 6 2 | 1 1 | 57 | | 0.441244 |
|
||
| 7 3 | 1 1 | 73 | | 0.441244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059051 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047885 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194187
|
||
|
||
Printed all double excitations greater than 0.047868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5492 %
|
||
|
||
Double Excitation Contribution : 7.4508 %
|
||
|
||
||T1||/||T2|| : 3.5244
|
||
|
||
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 | 89 | | -0.332262 |
|
||
| 5 1 | 1 2 | 29 | | 0.703351 |
|
||
| 6 2 | 1 1 | 57 | | -0.375800 |
|
||
| 7 3 | 1 1 | 73 | | -0.375800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056576 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087497 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.056342 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.056342 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.192405
|
||
|
||
Printed all double excitations greater than 0.054592
|
||
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= 0.587571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453760 12.347426
|
||
2 0.587704 15.992234
|
||
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= 0.587704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453759 12.347412
|
||
2 0.587703 15.992223
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.789839573471667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9496 %
|
||
|
||
Double Excitation Contribution : 4.0504 %
|
||
|
||
||T1||/||T2|| : 4.8671
|
||
|
||
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 | 57 | | -0.669079 |
|
||
| 7 3 | 1 1 | 73 | | 0.669079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068631 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195908
|
||
|
||
Printed all double excitations greater than 0.040251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2811 %
|
||
|
||
Double Excitation Contribution : 5.7189 %
|
||
|
||
||T1||/||T2|| : 4.0603
|
||
|
||
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 | 89 | | 0.379430 |
|
||
| 5 1 | 1 2 | 29 | | 0.625237 |
|
||
| 6 2 | 1 1 | 57 | | 0.440066 |
|
||
| 7 3 | 1 1 | 73 | | 0.440066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194197
|
||
|
||
Printed all double excitations greater than 0.047829
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454299 12.362103
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454297 12.362049
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.923245983811597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9778 %
|
||
|
||
Double Excitation Contribution : 4.0222 %
|
||
|
||
||T1||/||T2|| : 4.8849
|
||
|
||
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 | 57 | | -0.669150 |
|
||
| 7 3 | 1 1 | 73 | | 0.669150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067985 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
Printed all double excitations greater than 0.040111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.584984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3632363622 9.8841642101
|
||
2 0.4049301778 11.0187106465
|
||
3 0.5807793492 15.8038100114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.014306593825452
|
||
@@ 5 2 -108.972612778190054
|
||
@@ 5 3 -108.796763606829131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.5027 %
|
||
|
||
||T1||/||T2|| : 12.2048
|
||
|
||
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 | 57 | | 0.661428 |
|
||
| 6 2 | 2 1 | 58 | | -0.229912 |
|
||
| 7 3 | 1 1 | 73 | | 0.661428 |
|
||
| 7 3 | 2 1 | 74 | | -0.229912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004903 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005441 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004903 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005441 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.5796 %
|
||
|
||
||T1||/||T2|| : 11.8709
|
||
|
||
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 | 57 | | -0.669349 |
|
||
| 6 2 | 2 1 | 58 | | 0.210899 |
|
||
| 7 3 | 1 1 | 73 | | 0.669349 |
|
||
| 7 3 | 2 1 | 74 | | -0.210899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.003358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3613 % / 1.4320 %
|
||
|
||
||T1||/||T2|| : 7.4002
|
||
|
||
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 | 89 | | 0.308447 |
|
||
| 5 1 | 1 2 | 29 | | 0.913528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026783
|
||
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= 0.580779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363242 9.884330
|
||
2 0.404939 11.018964
|
||
3 0.580774 15.803671
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.796768728843375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.5026 %
|
||
|
||
||T1||/||T2|| : 12.2049
|
||
|
||
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 | 57 | | 0.661427 |
|
||
| 6 2 | 2 1 | 58 | | -0.229912 |
|
||
| 7 3 | 1 1 | 73 | | 0.661427 |
|
||
| 7 3 | 2 1 | 74 | | -0.229912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011386 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006565 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008616 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005759 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004183 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004904 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003556 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003685 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007013 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004538 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003889 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003415 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003556 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004538 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003889 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003685 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007013 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003415 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008616 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008829 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005759 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005516 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005440 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003579 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003283 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005522 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011386 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006565 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004183 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004904 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003381 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003381 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003775 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003407 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004017 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003757 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008544 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004019 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008544 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004019 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008996 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005672 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003473 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008996 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005672 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003473 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003757 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004878 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003910 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003551 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007341 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004443 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003314 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004276 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009617 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004829 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009571 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003880 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003647 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003811 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006176 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009571 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003880 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006176 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006412 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003611 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004190 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003775 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003407 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004017 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008996 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005672 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003757 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004019 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003551 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004154 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008544 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004019 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003473 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003757 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008996 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005672 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003473 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004878 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003910 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008544 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009571 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003880 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006176 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003314 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006412 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003611 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004276 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009617 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004829 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009571 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003880 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003647 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003811 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006176 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007341 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004443 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003556 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003556 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008829 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005522 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005516 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005440 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003579 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 0.5796 %
|
||
|
||
||T1||/||T2|| : 11.8709
|
||
|
||
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 | 57 | | -0.669349 |
|
||
| 6 2 | 2 1 | 58 | | 0.210899 |
|
||
| 7 3 | 1 1 | 73 | | 0.669349 |
|
||
| 7 3 | 2 1 | 74 | | -0.210899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011562 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006484 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011309 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007041 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005098 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007713 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003914 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006879 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004382 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004623 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004032 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003750 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004187 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003397 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003370 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004005 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006312 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005598 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004145 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003463 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003397 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003370 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005598 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004145 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004005 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006312 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003463 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006399 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011309 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005703 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007713 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003914 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006879 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004623 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004032 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003750 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004187 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007041 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011562 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006484 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005098 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004382 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003901 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004100 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003724 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008450 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004028 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009133 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005931 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003489 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004522 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004021 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005110 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005034 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004131 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004393 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004130 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007936 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004646 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003422 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004594 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004650 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009955 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004877 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009416 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003787 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003628 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003690 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003967 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006118 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004191 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003901 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004100 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004522 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004021 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004393 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004130 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008450 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004028 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003724 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009133 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005931 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003489 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005110 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005034 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004131 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003422 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004594 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003628 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004650 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009955 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004877 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009416 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003787 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003690 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003967 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006118 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007936 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004646 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004191 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004244 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004985 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003980 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005450 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004515 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005492 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003895 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005878 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004037 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004244 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004985 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003980 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005450 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006399 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004515 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005703 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005492 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003895 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005878 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.003358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3613 % / 1.4320 %
|
||
|
||
||T1||/||T2|| : 7.4002
|
||
|
||
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 | 89 | | 0.308447 |
|
||
| 5 1 | 1 2 | 29 | | 0.913528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029218 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040711 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026783
|
||
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= 0.404939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363580 9.893511
|
||
2 0.405400 11.031483
|
||
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= 0.405400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363579 9.893494
|
||
2 0.405399 11.031458
|
||
|
||
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 -108.972144313859559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1635 % / 0.4999 %
|
||
|
||
||T1||/||T2|| : 12.2371
|
||
|
||
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 | 57 | | 0.661353 |
|
||
| 6 2 | 2 1 | 58 | | -0.230084 |
|
||
| 7 3 | 1 1 | 73 | | 0.661353 |
|
||
| 7 3 | 2 1 | 74 | | -0.230084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011305 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006541 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008541 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005735 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004162 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004885 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003548 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003654 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006970 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004487 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003870 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003405 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003548 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004487 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003870 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003654 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006970 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003405 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008541 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008814 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005735 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005490 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005427 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003570 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003298 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003276 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005529 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011305 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006541 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004162 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004885 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003376 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003376 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003773 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003400 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003753 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008508 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008508 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008973 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005668 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008973 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005668 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003753 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005333 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004861 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003900 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003532 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004124 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007291 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004420 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003309 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004250 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009582 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004815 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009547 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003873 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003634 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003801 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006172 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009547 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003873 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006172 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006396 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003609 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004182 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003773 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003400 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008973 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005668 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003753 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003532 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004124 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008508 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003753 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008973 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005668 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005333 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004861 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003900 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008508 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009547 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003873 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006172 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003309 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006396 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003609 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004250 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009582 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004815 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009547 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003873 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003634 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003801 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006172 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007291 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004420 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004182 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003548 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003548 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008814 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005529 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005490 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005427 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003570 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003298 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1242 % / 0.5770 %
|
||
|
||
||T1||/||T2|| : 11.9003
|
||
|
||
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 | 57 | | -0.669316 |
|
||
| 6 2 | 2 1 | 58 | | 0.211011 |
|
||
| 7 3 | 1 1 | 73 | | 0.669316 |
|
||
| 7 3 | 2 1 | 74 | | -0.211011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011476 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006458 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011304 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.007056 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005077 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007679 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003917 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006869 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003411 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004358 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004613 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004027 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003741 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004180 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003389 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003366 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003972 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006270 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005544 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004129 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003455 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003389 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003366 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005544 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004129 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003972 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006270 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003455 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.006326 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011304 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005675 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007679 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003917 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006869 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003411 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004613 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004027 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003741 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004180 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.007056 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011476 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006458 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005077 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004358 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | -0.003899 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004099 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003718 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008413 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004027 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009109 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005927 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003486 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.004512 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004019 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.005092 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005018 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004122 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004370 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004103 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007889 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004626 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003418 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004584 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004623 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009921 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004863 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009388 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003778 |
|
||
| 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003623 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003677 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003958 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.006112 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004181 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003899 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004099 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.004512 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004019 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004370 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004103 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008413 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004027 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003718 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009109 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005927 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003486 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005092 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005018 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004122 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003418 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004584 |
|
||
| 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003623 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004623 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009921 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004863 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009388 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003778 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003677 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003958 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006112 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007889 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004626 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004181 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004233 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004972 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003977 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | -0.005425 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.004490 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005489 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.003881 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005861 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004033 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004233 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004972 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003977 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | 0.005425 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006326 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.004490 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005675 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005489 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.003881 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005861 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003349
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363656 9.895594
|
||
|
||
Converged root to diff. -0.000077 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.013886550716038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1633 % / 0.4993 %
|
||
|
||
||T1||/||T2|| : 12.2441
|
||
|
||
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 | 57 | | 0.661353 |
|
||
| 6 2 | 2 1 | 58 | | -0.230082 |
|
||
| 7 3 | 1 1 | 73 | | 0.661353 |
|
||
| 7 3 | 2 1 | 74 | | -0.230082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011289 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006536 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008525 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005729 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004160 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004879 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003546 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003649 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006961 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004478 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003867 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003403 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003546 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004478 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003867 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003649 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006961 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003403 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008525 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008810 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005729 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.005479 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005423 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003566 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003296 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005531 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011289 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006536 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004160 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004879 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003373 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003373 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003772 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003399 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004015 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003751 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008502 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004018 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008502 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004018 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008967 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005667 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003470 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008967 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005667 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003470 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003751 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005328 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004858 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003898 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003530 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004120 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007285 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004417 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003308 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004244 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009577 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004813 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009542 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003872 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003631 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003800 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006171 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009542 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003872 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006171 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006391 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003608 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004180 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003772 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003399 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004015 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008967 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005667 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003751 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004018 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003530 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004120 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008502 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004018 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003470 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003751 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008967 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005667 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003470 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005328 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004858 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003898 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008502 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009542 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003872 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006171 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003308 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006391 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003608 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004244 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009577 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004813 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009542 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003872 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003631 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003800 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006171 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007285 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004417 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004180 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003546 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003546 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008810 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005531 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.005479 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005423 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003566 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003296 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.730806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3977248446 10.8226435576
|
||
2 0.6900407495 18.7769639563
|
||
3 0.7281576842 19.8141785098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.979818111346134
|
||
@@ 6 2 -108.687502206454553
|
||
@@ 6 3 -108.649385271810019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7397 %
|
||
|
||
Double Excitation Contribution : 7.2603 %
|
||
|
||
||T1||/||T2|| : 3.5740
|
||
|
||
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 | 17 | | 0.929945 |
|
||
| 6 1 | 2 2 | 18 | | -0.232993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4912 %
|
||
|
||
Double Excitation Contribution : 5.5088 %
|
||
|
||
||T1||/||T2|| : 4.1416
|
||
|
||
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 | 33 | | 0.962726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0007 %
|
||
|
||
Double Excitation Contribution : 9.9993 %
|
||
|
||
||T1||/||T2|| : 3.0001
|
||
|
||
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 | 69 | | 0.925563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.189737
|
||
|
||
Printed all double excitations greater than 0.063243
|
||
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= 0.728158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397727 10.822705
|
||
2 0.690049 18.777196
|
||
3 0.728159 19.814216
|
||
|
||
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 -108.649383896232578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7397 %
|
||
|
||
Double Excitation Contribution : 7.2603 %
|
||
|
||
||T1||/||T2|| : 3.5740
|
||
|
||
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 | 17 | | 0.929945 |
|
||
| 6 1 | 2 2 | 18 | | -0.232994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147218 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094661 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4912 %
|
||
|
||
Double Excitation Contribution : 5.5088 %
|
||
|
||
||T1||/||T2|| : 4.1416
|
||
|
||
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 | 33 | | 0.962726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048821 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057471 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066996 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054943 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049392 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051719 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.064102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0007 %
|
||
|
||
Double Excitation Contribution : 9.9993 %
|
||
|
||
||T1||/||T2|| : 3.0001
|
||
|
||
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 | 69 | | 0.925563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.118144 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.064543 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.125046 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.064875 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.071233 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.079538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.189737
|
||
|
||
Printed all double excitations greater than 0.063243
|
||
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= 0.690049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397781 10.824158
|
||
2 0.690209 18.781544
|
||
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= 0.690209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397780 10.824155
|
||
2 0.690209 18.781531
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.687334385900698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7628 %
|
||
|
||
Double Excitation Contribution : 7.2372 %
|
||
|
||
||T1||/||T2|| : 3.5802
|
||
|
||
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 | 17 | | 0.930068 |
|
||
| 6 1 | 2 2 | 18 | | -0.232995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.146922 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.094431 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192627
|
||
|
||
Printed all double excitations greater than 0.053804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5107 %
|
||
|
||
Double Excitation Contribution : 5.4893 %
|
||
|
||
||T1||/||T2|| : 4.1494
|
||
|
||
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 | 33 | | 0.962822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.048737 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057289 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066855 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046867 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054751 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.049244 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051580 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046858
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398175 10.834889
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398175 10.834880
|
||
|
||
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 -108.979368422250118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9119 %
|
||
|
||
Double Excitation Contribution : 7.0881 %
|
||
|
||
||T1||/||T2|| : 3.6205
|
||
|
||
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 | 17 | | 0.930862 |
|
||
| 6 1 | 2 2 | 18 | | -0.233018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.144983 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093034 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.061272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192782
|
||
|
||
Printed all double excitations greater than 0.053247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.722889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3473536854 9.4519745896
|
||
2 0.6811968626 18.5363095516
|
||
3 0.7196358873 19.5822886211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.030189270617228
|
||
@@ 6 2 -108.696346093368348
|
||
@@ 6 3 -108.657907068678412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
|
||
|
||
||T1||/||T2|| : 8.0143
|
||
|
||
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 | 17 | | 0.949460 |
|
||
| 6 1 | 2 2 | 18 | | -0.274979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | 69 | | 0.200710 |
|
||
| 5 2 | 1 1 | 33 | | 0.949294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028235 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030510 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
|
||
|
||
||T1||/||T2|| : 5.6836
|
||
|
||
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 | 69 | | 0.906281 |
|
||
| 5 2 | 1 1 | 33 | | -0.234397 |
|
||
| 6 1 | 2 2 | 18 | | 0.277295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055113 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053810 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038048 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034657
|
||
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= 0.719636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347353 9.451952
|
||
2 0.681201 18.536421
|
||
3 0.719629 19.582088
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.657914449638270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
|
||
|
||
||T1||/||T2|| : 8.0143
|
||
|
||
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 | 17 | | 0.949460 |
|
||
| 6 1 | 2 2 | 18 | | -0.274977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029483 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052751 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026764 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | 69 | | 0.200769 |
|
||
| 5 2 | 1 1 | 33 | | 0.949279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028234 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029222 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026056 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030509 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
|
||
|
||
||T1||/||T2|| : 5.6836
|
||
|
||
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 | 69 | | 0.906269 |
|
||
| 5 2 | 1 1 | 33 | | -0.234453 |
|
||
| 6 1 | 2 2 | 18 | | 0.277291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055112 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.058552 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.053809 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.038047 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034657
|
||
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= 0.681201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347417 9.453686
|
||
2 0.681350 18.540467
|
||
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= 0.681350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347417 9.453686
|
||
2 0.681349 18.540462
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.696193486110346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 1.2348 %
|
||
|
||
||T1||/||T2|| : 8.0254
|
||
|
||
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 | 17 | | 0.949489 |
|
||
| 6 1 | 2 2 | 18 | | -0.274959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029433 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052646 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026730 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3704 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 7.7221
|
||
|
||
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 | 69 | | 0.200880 |
|
||
| 5 2 | 1 1 | 33 | | 0.949279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028145 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029113 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.025983 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030415 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025685
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347910 9.467126
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347911 9.467127
|
||
|
||
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 -109.029632441079997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 1.2095 %
|
||
|
||
||T1||/||T2|| : 8.1081
|
||
|
||
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 | 17 | | 0.949698 |
|
||
| 6 1 | 2 2 | 18 | | -0.274813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029082 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051852 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026459 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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= 0.730806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3977248446 10.8226435576
|
||
2 0.6900407495 18.7769639563
|
||
3 0.7281576842 19.8141785098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.979818111346162
|
||
@@ 7 2 -108.687502206454539
|
||
@@ 7 3 -108.649385271810104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7397 %
|
||
|
||
Double Excitation Contribution : 7.2603 %
|
||
|
||
||T1||/||T2|| : 3.5740
|
||
|
||
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 | 17 | | 0.929945 |
|
||
| 7 1 | 2 2 | 18 | | -0.232993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4912 %
|
||
|
||
Double Excitation Contribution : 5.5088 %
|
||
|
||
||T1||/||T2|| : 4.1416
|
||
|
||
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 | 41 | | 0.962726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0007 %
|
||
|
||
Double Excitation Contribution : 9.9993 %
|
||
|
||
||T1||/||T2|| : 3.0001
|
||
|
||
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 | 69 | | 0.925563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.189737
|
||
|
||
Printed all double excitations greater than 0.063243
|
||
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= 0.728158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397727 10.822705
|
||
2 0.690049 18.777196
|
||
3 0.728159 19.814216
|
||
|
||
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 -108.649383896232663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7397 %
|
||
|
||
Double Excitation Contribution : 7.2603 %
|
||
|
||
||T1||/||T2|| : 3.5740
|
||
|
||
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 | 17 | | 0.929945 |
|
||
| 7 1 | 2 2 | 18 | | -0.232994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094661 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147218 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192603
|
||
|
||
Printed all double excitations greater than 0.053890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4912 %
|
||
|
||
Double Excitation Contribution : 5.5088 %
|
||
|
||
||T1||/||T2|| : 4.1416
|
||
|
||
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 | 41 | | 0.962726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051631 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048821 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054943 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049392 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051719 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057471 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.064102 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194413
|
||
|
||
Printed all double excitations greater than 0.046942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0007 %
|
||
|
||
Double Excitation Contribution : 9.9993 %
|
||
|
||
||T1||/||T2|| : 3.0001
|
||
|
||
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 | 69 | | 0.925563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.064543 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.125046 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.118144 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.079538 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.064875 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.071233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.189737
|
||
|
||
Printed all double excitations greater than 0.063243
|
||
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= 0.690049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397781 10.824158
|
||
2 0.690209 18.781544
|
||
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= 0.690209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397780 10.824155
|
||
2 0.690209 18.781531
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.687334385900684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7628 %
|
||
|
||
Double Excitation Contribution : 7.2372 %
|
||
|
||
||T1||/||T2|| : 3.5802
|
||
|
||
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 | 17 | | 0.930068 |
|
||
| 7 1 | 2 2 | 18 | | -0.232995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.094431 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.146922 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.192627
|
||
|
||
Printed all double excitations greater than 0.053804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5107 %
|
||
|
||
Double Excitation Contribution : 5.4893 %
|
||
|
||
||T1||/||T2|| : 4.1494
|
||
|
||
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 | 41 | | 0.962822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051450 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.048737 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054751 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.049244 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051580 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046867 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057289 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063928 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046858
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398175 10.834889
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398175 10.834880
|
||
|
||
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 -108.979368422250147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9119 %
|
||
|
||
Double Excitation Contribution : 7.0881 %
|
||
|
||
||T1||/||T2|| : 3.6205
|
||
|
||
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 | 17 | | 0.930862 |
|
||
| 7 1 | 2 2 | 18 | | -0.233018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093034 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.144983 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.061272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.192782
|
||
|
||
Printed all double excitations greater than 0.053247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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= 0.722889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3473536854 9.4519745896
|
||
2 0.6811968626 18.5363095516
|
||
3 0.7196358873 19.5822886211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.030189270617257
|
||
@@ 7 2 -108.696346093368348
|
||
@@ 7 3 -108.657907068678469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
|
||
|
||
||T1||/||T2|| : 8.0143
|
||
|
||
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 | 17 | | 0.949460 |
|
||
| 7 1 | 2 2 | 18 | | -0.274979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | 69 | | 0.200710 |
|
||
| 5 3 | 1 1 | 41 | | 0.949294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028235 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
|
||
|
||
||T1||/||T2|| : 5.6836
|
||
|
||
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 | 69 | | 0.906281 |
|
||
| 5 3 | 1 1 | 41 | | -0.234397 |
|
||
| 7 1 | 2 2 | 18 | | 0.277295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055113 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053810 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034657
|
||
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= 0.719636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347353 9.451952
|
||
2 0.681201 18.536421
|
||
3 0.719629 19.582088
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.657914449638326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.2382 %
|
||
|
||
||T1||/||T2|| : 8.0143
|
||
|
||
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 | 17 | | 0.949460 |
|
||
| 7 1 | 2 2 | 18 | | -0.274977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029153 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052751 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029483 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3720 % / 1.2839 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | 69 | | 0.200769 |
|
||
| 5 3 | 1 1 | 41 | | 0.949279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029222 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026056 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026290 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028234 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 2.7007 %
|
||
|
||
||T1||/||T2|| : 5.6836
|
||
|
||
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 | 69 | | 0.906269 |
|
||
| 5 3 | 1 1 | 41 | | -0.234453 |
|
||
| 7 1 | 2 2 | 18 | | 0.277291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.058552 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055112 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.042517 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.053809 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.038047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
|
||
Printed all double excitations greater than 0.034657
|
||
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= 0.681201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347417 9.453686
|
||
2 0.681350 18.540467
|
||
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= 0.681350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347417 9.453686
|
||
2 0.681349 18.540462
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.696193486110317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 1.2348 %
|
||
|
||
||T1||/||T2|| : 8.0254
|
||
|
||
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 | 17 | | 0.949489 |
|
||
| 7 1 | 2 2 | 18 | | -0.274959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029088 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052646 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029433 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3704 % / 1.2789 %
|
||
|
||
||T1||/||T2|| : 7.7221
|
||
|
||
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 | 69 | | 0.200880 |
|
||
| 5 3 | 1 1 | 41 | | 0.949279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029113 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.025983 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026198 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028145 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198344
|
||
|
||
|
||
Printed all double excitations greater than 0.025685
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347910 9.467126
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347911 9.467127
|
||
|
||
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 -109.029632441080025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 1.2095 %
|
||
|
||
||T1||/||T2|| : 8.1081
|
||
|
||
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 | 17 | | 0.949698 |
|
||
| 7 1 | 2 2 | 18 | | -0.274813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028623 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051852 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029082 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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= 0.878828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4397814286 11.9670614217
|
||
2 0.4523934404 12.3102517195
|
||
3 0.8684857892 23.6327004899
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.937761527409805
|
||
@@ 8 2 -108.925149515642900
|
||
@@ 8 3 -108.509057166827873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2854 %
|
||
|
||
Double Excitation Contribution : 2.7146 %
|
||
|
||
||T1||/||T2|| : 5.9864
|
||
|
||
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 | 33 | | -0.669574 |
|
||
| 7 2 | 1 1 | 17 | | 0.669574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009752 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011099 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012461 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009023 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006665 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006940 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008335 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008105 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009915 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009727 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011695 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010502 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008139 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012461 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009023 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006665 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011695 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006940 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008335 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008105 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010502 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008139 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009752 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011099 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009915 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009727 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018057 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006902 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017329 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007248 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018057 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006902 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009911 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010374 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017329 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007171 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007171 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019531 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007760 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019531 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007760 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012412 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012412 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009088 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006902 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017329 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017329 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007248 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018057 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018057 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009911 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010374 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006902 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019531 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007760 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007171 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019531 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007760 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007171 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012412 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012412 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009088 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009752 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010163 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007989 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008237 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012398 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008271 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012647 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011099 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008607 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006865 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007100 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007825 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010914 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011695 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012822 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007116 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008848 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015470 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008836 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009752 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007100 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015470 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008271 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008836 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008237 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012647 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011099 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008607 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006865 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010163 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007825 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010914 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011695 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012822 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007116 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008848 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007989 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012398 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.197267
|
||
|
||
Printed all double excitations greater than 0.006590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8772 %
|
||
|
||
Double Excitation Contribution : 4.1228 %
|
||
|
||
||T1||/||T2|| : 4.8224
|
||
|
||
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 | 33 | | 0.668894 |
|
||
| 7 2 | 1 1 | 17 | | 0.668894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070321 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195834
|
||
|
||
Printed all double excitations greater than 0.040609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9866 %
|
||
|
||
Double Excitation Contribution : 8.0134 %
|
||
|
||
||T1||/||T2|| : 3.3881
|
||
|
||
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 | 34 | | 0.652298 |
|
||
| 7 2 | 2 1 | 18 | | 0.652182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069224 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063770 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056994 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.057003 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063782 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.191819
|
||
|
||
Printed all double excitations greater than 0.056616
|
||
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= 0.868486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439825 11.968254
|
||
2 0.452448 12.311741
|
||
3 0.868540 23.634173
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.509003052555968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2860 %
|
||
|
||
Double Excitation Contribution : 2.7140 %
|
||
|
||
||T1||/||T2|| : 5.9872
|
||
|
||
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 | 33 | | -0.669577 |
|
||
| 7 2 | 1 1 | 17 | | 0.669577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009751 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007952 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.011095 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012460 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010873 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009022 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010754 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006666 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006939 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008337 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008104 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018022 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009914 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010754 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009728 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011694 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008123 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010500 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008138 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012460 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010873 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009022 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010754 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006666 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011694 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008123 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006939 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008337 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008104 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010500 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008138 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009751 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007952 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.011095 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018022 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009914 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010754 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009728 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007972 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008143 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018055 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011694 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006903 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008009 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017325 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008009 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007247 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006753 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018055 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011694 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006753 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006903 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009909 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010373 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008521 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017325 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009095 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009095 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007172 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007172 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019529 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007761 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019529 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007761 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012411 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012411 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009086 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007972 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008143 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006903 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017325 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008009 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017325 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008009 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007247 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018055 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011694 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006753 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018055 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011694 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006753 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009909 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010373 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006903 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008521 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019529 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007761 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009095 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007172 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009095 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019529 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007761 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007172 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012411 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012411 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009086 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009751 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007952 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010754 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010165 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007977 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009362 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008236 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012394 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008269 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006987 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012637 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.011095 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008604 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006864 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010754 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007103 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007821 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010912 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011694 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012813 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007114 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008845 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008123 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015457 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016511 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008834 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009751 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007952 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010754 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007103 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015457 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016511 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008269 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008834 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008236 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012637 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.011095 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008604 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006864 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010754 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010165 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007821 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010912 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011694 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012813 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007114 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008845 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008123 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007977 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009362 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012394 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.197267
|
||
|
||
Printed all double excitations greater than 0.006590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8797 %
|
||
|
||
Double Excitation Contribution : 4.1203 %
|
||
|
||
||T1||/||T2|| : 4.8239
|
||
|
||
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 | 33 | | 0.668899 |
|
||
| 7 2 | 1 1 | 17 | | 0.668899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070270 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9944 %
|
||
|
||
Double Excitation Contribution : 8.0056 %
|
||
|
||
||T1||/||T2|| : 3.3899
|
||
|
||
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 | 34 | | 0.652325 |
|
||
| 7 2 | 2 1 | 18 | | 0.652209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.069179 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063725 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.056958 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.056968 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.063737 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.069188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.191827
|
||
|
||
Printed all double excitations greater than 0.056588
|
||
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= 0.452448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441367 12.010200
|
||
2 0.454304 12.362251
|
||
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= 0.454304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441361 12.010050
|
||
2 0.454298 12.362069
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.923245267082777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3106 %
|
||
|
||
Double Excitation Contribution : 2.6894 %
|
||
|
||
||T1||/||T2|| : 6.0153
|
||
|
||
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 | 33 | | -0.669561 |
|
||
| 7 2 | 1 1 | 17 | | 0.669561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009703 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012436 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010906 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006718 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008339 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017979 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009761 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010463 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008143 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012436 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010906 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006718 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008339 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010463 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008143 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009703 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017979 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009761 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017959 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006890 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017148 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007071 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017959 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006890 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009821 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010289 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008454 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017148 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009058 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009058 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019413 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007732 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019413 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007732 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012392 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012392 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006890 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017148 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017148 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007071 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017959 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017959 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009821 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010289 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006890 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008454 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019413 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007732 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009058 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009058 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019413 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007732 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012392 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012392 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009703 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010227 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007574 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009418 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008207 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012248 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008248 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006950 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012287 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008508 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006808 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007184 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007621 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010772 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012583 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007074 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008732 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015011 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016491 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008707 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009703 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007184 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015011 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016491 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008248 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008707 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008207 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012287 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008508 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006808 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010227 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007621 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010772 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012583 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007074 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008732 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007574 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009418 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012248 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.197292
|
||
|
||
Printed all double excitations greater than 0.006560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9782 %
|
||
|
||
Double Excitation Contribution : 4.0218 %
|
||
|
||
||T1||/||T2|| : 4.8851
|
||
|
||
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 | 33 | | 0.669152 |
|
||
| 7 2 | 1 1 | 17 | | 0.669152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067976 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
Printed all double excitations greater than 0.040109
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441402 12.011159
|
||
|
||
Converged root to diff. -0.000041 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.936140972689188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3111 %
|
||
|
||
Double Excitation Contribution : 2.6889 %
|
||
|
||
||T1||/||T2|| : 6.0158
|
||
|
||
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 | 33 | | -0.669561 |
|
||
| 7 2 | 1 1 | 17 | | 0.669561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009702 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007941 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.010982 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012439 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010903 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009071 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010739 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.006719 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.006921 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008340 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008102 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017977 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009936 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010739 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009762 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011627 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008104 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010462 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008142 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012439 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.010903 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009071 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010739 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.006719 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011627 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008104 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.006921 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008340 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008102 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010462 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008142 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009702 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007941 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.010982 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017977 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009936 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010739 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009762 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007963 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008140 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.017956 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011680 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006891 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008006 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.017147 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008006 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007067 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006744 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017956 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.011680 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006744 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006891 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009819 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010286 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008452 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.017147 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009057 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009057 |
|
||
| 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007152 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007152 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019412 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007733 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019412 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007733 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012393 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.012393 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009035 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007963 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008140 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006891 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.017147 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008006 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.017147 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008006 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007067 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017956 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011680 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006744 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.017956 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011680 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006744 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009819 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010286 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006891 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008452 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019412 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007733 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009057 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007152 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009057 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019412 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007733 |
|
||
| 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007152 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.012393 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012393 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009035 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.009702 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.007941 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010739 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010229 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007567 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009416 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008206 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012241 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008246 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.006949 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.012281 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.010982 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.008507 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.006804 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010739 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007186 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007616 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010770 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011627 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012578 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007073 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008728 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008104 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.015004 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016489 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008700 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.009702 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.007941 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010739 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007186 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.015004 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016489 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008246 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008700 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008206 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.012281 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.010982 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.008507 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.006804 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010739 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010229 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007616 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010770 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011627 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012578 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007073 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008728 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008104 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007567 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009416 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012241 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.006949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.006559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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= 0.868638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4040709505 10.9953298823
|
||
2 0.4330034018 11.7826219299
|
||
3 0.8286803321 22.5495389037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.973472005490436
|
||
@@ 8 2 -108.944539554221208
|
||
@@ 8 3 -108.548862623906800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 0.5844 %
|
||
|
||
||T1||/||T2|| : 11.8180
|
||
|
||
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 | 33 | | 0.669423 |
|
||
| 6 3 | 2 1 | 34 | | -0.210652 |
|
||
| 7 2 | 1 1 | 17 | | 0.669423 |
|
||
| 7 2 | 2 1 | 18 | | -0.210652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003411 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005300 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005136 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004377 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006657 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006791 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003959 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005300 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005136 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004377 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003411 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006532 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006657 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006791 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005754 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003959 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003905 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009177 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005938 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003734 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004443 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004177 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003495 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004540 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004024 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005141 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005063 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004149 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008520 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008020 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004682 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003430 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004609 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003636 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004700 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010013 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004898 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003918 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003713 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003982 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009467 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003801 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006128 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004208 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003905 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008520 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004540 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004024 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009177 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005938 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003495 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005141 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005063 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003734 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004149 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004443 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004177 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009467 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003801 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003430 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004609 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003636 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004700 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010013 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004898 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003918 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003713 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003982 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006128 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008020 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004682 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004208 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004264 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005007 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003376 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003779 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003699 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005879 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003933 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003481 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003408 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005706 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005494 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004175 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005498 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003392 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005137 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005907 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004073 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006392 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004427 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004043 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009618 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006153 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004264 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005007 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003376 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005754 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005498 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003392 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009618 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006153 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003933 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003408 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005706 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005494 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004175 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003779 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005137 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005907 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004073 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006392 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004427 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004043 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006532 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003699 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005879 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 1.0719 %
|
||
|
||
||T1||/||T2|| : 8.9632
|
||
|
||
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 | 33 | | 0.673972 |
|
||
| 7 2 | 1 1 | 17 | | -0.673972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036079 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9127 % / 92.8399 %
|
||
|
||
||T1||/||T2|| : 0.2581
|
||
|
||
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 | 49 | | 0.174088 |
|
||
| 6 3 | 2 1 | 34 | | -0.067135 |
|
||
| 7 2 | 2 1 | 18 | | -0.067160 |
|
||
| 8 1 | 1 2 | 9 | | -0.137382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629706 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9226
|
||
|
||
|
||
Printed all single excitations greater than 0.049990
|
||
|
||
|
||
Printed all double excitations greater than 0.193652
|
||
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= 0.828680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404202 10.998908
|
||
2 0.433202 11.788019
|
||
3 0.829778 22.579409
|
||
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= 0.829778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.404200 10.998830
|
||
2 0.433198 11.787912
|
||
3 0.829751 22.578665
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.547792244753225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 0.5838 %
|
||
|
||
||T1||/||T2|| : 11.8254
|
||
|
||
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 | 33 | | 0.669411 |
|
||
| 6 3 | 2 1 | 34 | | -0.210692 |
|
||
| 7 2 | 1 1 | 17 | | 0.669411 |
|
||
| 7 2 | 2 1 | 18 | | -0.210691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003408 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003461 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005301 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003855 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005133 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003547 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004376 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006653 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006789 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005562 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003961 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003461 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005301 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003855 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005133 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003547 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004376 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003408 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006514 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006653 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006789 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005747 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005562 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003961 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003904 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004102 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009171 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005937 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003733 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004031 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004442 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004172 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003494 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004537 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004023 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005136 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005059 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004147 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008511 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008011 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004678 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003429 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004607 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003635 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004693 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010006 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004896 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003915 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003710 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003981 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009460 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003799 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006127 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004205 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003904 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004102 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008511 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004031 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004537 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004023 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009171 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005937 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003494 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005136 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005059 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003733 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004147 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004442 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004172 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009460 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003799 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003429 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004607 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003635 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004693 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010006 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004896 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003915 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003710 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003981 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006127 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008011 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004678 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004205 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004261 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005004 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003374 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003984 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003783 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003683 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004387 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005867 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003930 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003478 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003396 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005691 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005489 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004172 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005497 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003396 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005132 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005904 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004064 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003474 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004419 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004042 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009597 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004261 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005004 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003374 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003984 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005747 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005497 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003396 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009597 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003930 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003396 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005691 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005489 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004172 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003783 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005132 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005904 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004064 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003474 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004419 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004042 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006514 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003682 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004387 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005867 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 1.0687 %
|
||
|
||
||T1||/||T2|| : 8.9763
|
||
|
||
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 | 33 | | 0.673973 |
|
||
| 7 2 | 1 1 | 17 | | -0.673973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035939 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9097 % / 92.7308 %
|
||
|
||
||T1||/||T2|| : 0.2606
|
||
|
||
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 | 49 | | 0.175241 |
|
||
| 6 3 | 2 1 | 34 | | -0.069195 |
|
||
| 7 2 | 2 1 | 18 | | -0.069188 |
|
||
| 8 1 | 1 2 | 9 | | -0.137680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.629262 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.629262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9226
|
||
|
||
|
||
Printed all single excitations greater than 0.050436
|
||
|
||
|
||
Printed all double excitations greater than 0.193536
|
||
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= 0.433198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405332 11.029636
|
||
2 0.434901 11.834264
|
||
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= 0.434901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405328 11.029543
|
||
2 0.434897 11.834140
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.942646282164873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.5773 %
|
||
|
||
||T1||/||T2|| : 11.8962
|
||
|
||
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 | 33 | | 0.669319 |
|
||
| 6 3 | 2 1 | 34 | | -0.211001 |
|
||
| 7 2 | 1 1 | 17 | | 0.669319 |
|
||
| 7 2 | 2 1 | 18 | | -0.211001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1548 % / 1.0405 %
|
||
|
||
||T1||/||T2|| : 9.0917
|
||
|
||
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 | 33 | | 0.673980 |
|
||
| 7 2 | 1 1 | 17 | | -0.673980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034773 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021866
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.405328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.405387 11.031152
|
||
|
||
Converged root to diff. -0.000059 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.972155572692472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1243 % / 0.5773 %
|
||
|
||
||T1||/||T2|| : 11.8962
|
||
|
||
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 | 33 | | 0.669319 |
|
||
| 6 3 | 2 1 | 34 | | -0.211001 |
|
||
| 7 2 | 1 1 | 17 | | 0.669319 |
|
||
| 7 2 | 2 1 | 18 | | -0.211001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003390 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003462 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005311 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003861 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005097 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003546 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004365 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006597 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006769 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005554 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003969 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003462 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005311 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003861 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005097 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003546 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004365 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003390 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006338 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006597 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006769 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005679 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005554 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003969 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003899 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004099 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009113 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005927 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003720 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004027 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004374 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004105 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003487 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004514 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004019 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005094 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005020 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004124 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008417 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007894 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004627 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003419 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004586 |
|
||
| 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003624 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004627 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.009925 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004865 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003883 |
|
||
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003679 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003959 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009391 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003779 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006113 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004183 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003899 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004099 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008417 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004027 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004514 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004019 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009113 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005927 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003487 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005094 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005020 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003720 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004124 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004374 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004105 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009391 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003779 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003419 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004586 |
|
||
| 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003624 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004627 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.009925 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004865 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003883 |
|
||
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003679 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003959 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006113 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007894 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004627 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004183 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004235 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004974 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003367 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003977 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003807 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003534 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004389 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005794 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003912 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003458 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005552 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005427 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004131 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005489 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003421 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005080 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005863 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003978 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006276 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003455 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004362 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004033 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009383 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006140 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004235 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004974 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003367 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003977 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005679 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005489 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003421 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009383 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006140 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003912 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005552 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005427 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004131 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003807 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005080 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005863 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003978 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006276 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003455 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004362 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004033 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006338 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003534 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004389 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005794 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003351
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total MP2 energy: -109.3591896421
|
||
Total CC2 energy: -109.3637904735
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5972027 | 16.25071 | 131070.837 | 94.86 |
|
||
| ^1Ag | 2 | 0.6851203 | 18.64307 | 150366.519 | 96.17 |
|
||
| ^1Ag | 3 | 0.7143520 | 19.43851 | 156782.131 | 92.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5550285 | 15.10309 | 121814.680 | 98.57 |
|
||
| ^3Ag | 2 | 0.6604810 | 17.97260 | 144958.819 | 98.71 |
|
||
| ^3Ag | 3 | 0.6962607 | 18.94622 | 152811.554 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 |
|
||
| ^1B3u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 |
|
||
| ^1B3u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 |
|
||
| ^3B3u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 |
|
||
| ^3B3u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5407154 | 14.71361 | 118673.309 | 94.01 |
|
||
| ^1B2u | 2 | 0.6340894 | 17.25445 | 139166.530 | 95.20 |
|
||
| ^1B2u | 3 | 0.6669563 | 18.14881 | 146379.995 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4456587 | 12.12699 | 97810.767 | 98.71 |
|
||
| ^3B2u | 2 | 0.6202190 | 16.87702 | 136122.340 | 98.53 |
|
||
| ^3B2u | 3 | 0.6590505 | 17.93368 | 144644.865 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7186601 | 19.55573 | 157727.650 | 96.95 |
|
||
| ^1B1g | 2 | 0.7234633 | 19.68644 | 158781.843 | 97.09 |
|
||
| ^1B1g | 3 | 0.9761415 | 26.56216 | 214238.297 | 95.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7110923 | 19.34980 | 156066.708 | 99.11 |
|
||
| ^3B1g | 2 | 0.7241540 | 19.70523 | 158933.432 | 99.03 |
|
||
| ^3B1g | 3 | 0.9677444 | 26.33366 | 212395.343 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4708723 | 12.81309 | 103344.516 | 97.78 |
|
||
| ^1B1u | 2 | 0.5948461 | 16.18659 | 130553.638 | 95.79 |
|
||
| ^1B1u | 3 | 0.6260404 | 17.03543 | 137399.980 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3771309 | 10.26225 | 82770.671 | 99.51 |
|
||
| ^3B1u | 2 | 0.4171058 | 11.35003 | 91544.132 | 99.48 |
|
||
| ^3B1u | 3 | 0.5821950 | 15.84233 | 127777.023 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 |
|
||
| ^1B2g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 |
|
||
| ^1B2g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 |
|
||
| ^3B2g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 |
|
||
| ^3B2g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4015250 | 10.92605 | 88124.550 | 95.59 |
|
||
| ^1B3g | 2 | 0.7056811 | 19.20256 | 154879.100 | 96.51 |
|
||
| ^1B3g | 3 | 0.7291446 | 19.84103 | 160028.734 | 94.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3521210 | 9.58170 | 77281.633 | 98.91 |
|
||
| ^3B3g | 2 | 0.6943897 | 18.89531 | 152400.931 | 98.84 |
|
||
| ^3B3g | 3 | 0.7260399 | 19.75655 | 159347.345 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4532907 | 12.33467 | 99485.804 | 98.11 |
|
||
| ^1Au | 2 | 0.4708722 | 12.81308 | 103344.499 | 97.78 |
|
||
| ^1Au | 3 | 0.8884178 | 24.17508 | 194985.170 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4171054 | 11.35001 | 91544.045 | 99.48 |
|
||
| ^3Au | 2 | 0.4527922 | 12.32110 | 99376.408 | 99.31 |
|
||
| ^3Au | 3 | 0.8784349 | 23.90343 | 192794.177 | 98.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7665877943
|
||
2 ^1Ag -108.6786701978
|
||
3 ^1Ag -108.6494385184
|
||
1 ^3Ag -108.8087619465
|
||
2 ^3Ag -108.7033094912
|
||
3 ^3Ag -108.6675297973
|
||
1 ^1B3u -108.8230750857
|
||
2 ^1B3u -108.7297011030
|
||
3 ^1B3u -108.6968341362
|
||
1 ^3B3u -108.9181318221
|
||
2 ^3B3u -108.7435714497
|
||
3 ^3B3u -108.7047399690
|
||
1 ^1B2u -108.8230750857
|
||
2 ^1B2u -108.7297011030
|
||
3 ^1B2u -108.6968341362
|
||
1 ^3B2u -108.9181318221
|
||
2 ^3B2u -108.7435714497
|
||
3 ^3B2u -108.7047399690
|
||
1 ^1B1g -108.6451304165
|
||
2 ^1B1g -108.6403271575
|
||
3 ^1B1g -108.3876489583
|
||
1 ^3B1g -108.6526982224
|
||
2 ^3B1g -108.6396364662
|
||
3 ^3B1g -108.3960460770
|
||
1 ^1B1u -108.8929182081
|
||
2 ^1B1u -108.7689443264
|
||
3 ^1B1u -108.7377500944
|
||
1 ^3B1u -108.9866595455
|
||
2 ^3B1u -108.9466847149
|
||
3 ^3B1u -108.7815955141
|
||
1 ^1B2g -108.9622654776
|
||
2 ^1B2g -108.6581093650
|
||
3 ^1B2g -108.6346459026
|
||
1 ^3B2g -109.0116694405
|
||
2 ^3B2g -108.6694007325
|
||
3 ^3B2g -108.6377505425
|
||
1 ^1B3g -108.9622654776
|
||
2 ^1B3g -108.6581093650
|
||
3 ^1B3g -108.6346459026
|
||
1 ^3B3g -109.0116694405
|
||
2 ^3B3g -108.6694007325
|
||
3 ^3B3g -108.6377505425
|
||
1 ^1Au -108.9104997927
|
||
2 ^1Au -108.8929182849
|
||
3 ^1Au -108.4753726622
|
||
1 ^3Au -108.9466851112
|
||
2 ^3Au -108.9109982365
|
||
3 ^3Au -108.4853555609
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total RSTAR energy: -109.3637904735
|
||
Total CCSD energy: -109.3596670673
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6026239 | 16.39823 | 132260.665 | 94.21 |
|
||
| ^1Ag | 2 | 0.6818481 | 18.55403 | 149648.356 | 94.53 |
|
||
| ^1Ag | 3 | 0.7296264 | 19.85414 | 160134.473 | 91.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5575756 | 15.17240 | 122373.691 | 98.57 |
|
||
| ^3Ag | 2 | 0.6602286 | 17.96573 | 144903.423 | 98.49 |
|
||
| ^3Ag | 3 | 0.6901135 | 18.77894 | 151462.415 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 |
|
||
| ^1B3u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 |
|
||
| ^1B3u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 |
|
||
| ^3B3u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 |
|
||
| ^3B3u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5311569 | 14.45351 | 116575.453 | 89.79 |
|
||
| ^1B2u | 2 | 0.6379255 | 17.35884 | 140008.459 | 94.53 |
|
||
| ^1B2u | 3 | 0.6594457 | 17.94443 | 144731.600 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4412061 | 12.00583 | 96833.553 | 98.36 |
|
||
| ^3B2u | 2 | 0.6217813 | 16.91953 | 136465.223 | 98.55 |
|
||
| ^3B2u | 3 | 0.6512016 | 17.72010 | 142922.231 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7083587 | 19.27542 | 155466.765 | 95.68 |
|
||
| ^1B1g | 2 | 0.7134186 | 19.41311 | 156577.281 | 95.98 |
|
||
| ^1B1g | 3 | 0.8972801 | 24.41623 | 196930.212 | 11.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7014144 | 19.08646 | 153942.671 | 98.85 |
|
||
| ^3B1g | 2 | 0.7137646 | 19.42252 | 156653.225 | 98.71 |
|
||
| ^3B1g | 3 | 0.9332481 | 25.39497 | 204824.274 | 2.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4589596 | 12.48893 | 100729.985 | 96.53 |
|
||
| ^1B1u | 2 | 0.5955552 | 16.20588 | 130709.260 | 95.17 |
|
||
| ^1B1u | 3 | 0.6320633 | 17.19932 | 138721.860 | 94.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3633827 | 9.88815 | 79753.283 | 99.41 |
|
||
| ^3B1u | 2 | 0.4066970 | 11.06679 | 89259.666 | 99.37 |
|
||
| ^3B1u | 3 | 0.5849837 | 15.91822 | 128389.090 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 |
|
||
| ^1B2g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 |
|
||
| ^1B2g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 |
|
||
| ^3B2g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 |
|
||
| ^3B2g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4002136 | 10.89037 | 87836.735 | 94.34 |
|
||
| ^1B3g | 2 | 0.6997551 | 19.04130 | 153578.492 | 95.74 |
|
||
| ^1B3g | 3 | 0.7308059 | 19.88624 | 160393.344 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3496312 | 9.51395 | 76735.178 | 98.78 |
|
||
| ^3B3g | 2 | 0.6896087 | 18.76521 | 151351.616 | 98.74 |
|
||
| ^3B3g | 3 | 0.7228886 | 19.67080 | 158655.711 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4447645 | 12.10266 | 97614.533 | 97.52 |
|
||
| ^1Au | 2 | 0.4589596 | 12.48893 | 100729.984 | 96.53 |
|
||
| ^1Au | 3 | 0.8788284 | 23.91414 | 192880.539 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4066966 | 11.06678 | 89259.582 | 99.37 |
|
||
| ^3Au | 2 | 0.4395750 | 11.96145 | 96475.568 | 99.00 |
|
||
| ^3Au | 3 | 0.8686385 | 23.63686 | 190644.110 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7570431317
|
||
2 ^1Ag -108.6778189808
|
||
3 ^1Ag -108.6300407158
|
||
1 ^3Ag -108.8020914995
|
||
2 ^3Ag -108.6994384872
|
||
3 ^3Ag -108.6695535190
|
||
1 ^1B3u -108.8285102172
|
||
2 ^1B3u -108.7217415829
|
||
3 ^1B3u -108.7002213721
|
||
1 ^3B3u -108.9184609307
|
||
2 ^3B3u -108.7378857569
|
||
3 ^3B3u -108.7084654597
|
||
1 ^1B2u -108.8285102172
|
||
2 ^1B2u -108.7217415829
|
||
3 ^1B2u -108.7002213721
|
||
1 ^3B2u -108.9184609307
|
||
2 ^3B2u -108.7378857569
|
||
3 ^3B2u -108.7084654597
|
||
1 ^1B1g -108.6513083603
|
||
2 ^1B1g -108.6462484772
|
||
3 ^1B1g -108.4623869906
|
||
1 ^3B1g -108.6582526407
|
||
2 ^3B1g -108.6459024503
|
||
3 ^3B1g -108.4264189985
|
||
1 ^1B1u -108.9007074817
|
||
2 ^1B1u -108.7641118516
|
||
3 ^1B1u -108.7276037622
|
||
1 ^3B1u -108.9962843697
|
||
2 ^3B1u -108.9529701013
|
||
3 ^3B1u -108.7746833268
|
||
1 ^1B2g -108.9594534509
|
||
2 ^1B2g -108.6599119638
|
||
3 ^1B2g -108.6288612151
|
||
1 ^3B2g -109.0100358658
|
||
2 ^3B2g -108.6700583572
|
||
3 ^3B2g -108.6367784530
|
||
1 ^1B3g -108.9594534509
|
||
2 ^1B3g -108.6599119638
|
||
3 ^1B3g -108.6288612151
|
||
1 ^3B3g -109.0100358658
|
||
2 ^3B3g -108.6700583572
|
||
3 ^3B3g -108.6367784530
|
||
1 ^1Au -108.9149025248
|
||
2 ^1Au -108.9007074850
|
||
3 ^1Au -108.4808386603
|
||
1 ^3Au -108.9529704835
|
||
2 ^3Au -108.9200920336
|
||
3 ^3Au -108.4910285792
|
||
|
||
|
||
Total SCF energy: -108.9801645072
|
||
Total RSTAR energy: -109.3596670673
|
||
Total CC3 energy: -109.3775429560
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5980405 | 16.27351 | 131254.724 | 92.39 |
|
||
| ^1Ag | 2 | 0.6771326 | 18.42572 | 148613.428 | 92.99 |
|
||
| ^1Ag | 3 | 0.7253169 | 19.73688 | 159188.662 | 88.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5537777 | 15.06906 | 121540.153 | 98.18 |
|
||
| ^3Ag | 2 | 0.6570745 | 17.87991 | 144211.175 | 98.03 |
|
||
| ^3Ag | 3 | 0.6829493 | 18.58400 | 149890.040 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 |
|
||
| ^1B3u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 |
|
||
| ^1B3u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 |
|
||
| ^3B3u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 |
|
||
| ^3B3u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5257648 | 14.30679 | 115392.045 | 85.24 |
|
||
| ^1B2u | 2 | 0.6341981 | 17.25741 | 139190.386 | 92.91 |
|
||
| ^1B2u | 3 | 0.6501472 | 17.69140 | 142690.814 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4401373 | 11.97674 | 96598.966 | 97.81 |
|
||
| ^3B2u | 2 | 0.6177829 | 16.81073 | 135587.684 | 98.17 |
|
||
| ^3B2u | 3 | 0.6438999 | 17.52141 | 141319.696 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7000481 | 19.04928 | 153642.806 | 94.50 |
|
||
| ^1B1g | 2 | 0.7048440 | 19.17978 | 154695.365 | 94.78 |
|
||
| ^1B1g | 3 | 0.7902905 | 21.50490 | 173448.713 | 2.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6935374 | 18.87211 | 152213.870 | 98.49 |
|
||
| ^3B1g | 2 | 0.7054418 | 19.19605 | 154826.587 | 98.31 |
|
||
| ^3B1g | 3 | 0.7668664 | 20.86750 | 168307.729 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4542970 | 12.36205 | 99706.660 | 95.98 |
|
||
| ^1B1u | 2 | 0.5877034 | 15.99222 | 128985.982 | 94.28 |
|
||
| ^1B1u | 3 | 0.6227700 | 16.94643 | 136682.209 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3636564 | 9.89559 | 79813.355 | 99.34 |
|
||
| ^3B1u | 2 | 0.4053986 | 11.03146 | 88974.717 | 99.30 |
|
||
| ^3B1u | 3 | 0.5807742 | 15.80367 | 127465.208 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 |
|
||
| ^1B2g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 |
|
||
| ^1B2g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 |
|
||
| ^3B2g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 |
|
||
| ^3B2g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3981745 | 10.83488 | 87389.208 | 92.91 |
|
||
| ^1B3g | 2 | 0.6902086 | 18.78153 | 151483.270 | 94.51 |
|
||
| ^1B3g | 3 | 0.7281591 | 19.81422 | 159812.440 | 90.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3479105 | 9.46713 | 76357.531 | 98.50 |
|
||
| ^3B3g | 2 | 0.6813495 | 18.54046 | 149538.922 | 98.35 |
|
||
| ^3B3g | 3 | 0.7196285 | 19.58209 | 157940.200 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4414020 | 12.01116 | 96876.537 | 97.31 |
|
||
| ^1Au | 2 | 0.4542977 | 12.36207 | 99706.817 | 95.98 |
|
||
| ^1Au | 3 | 0.8685399 | 23.63417 | 190622.473 | 91.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4053874 | 11.03115 | 88972.246 | 99.30 |
|
||
| ^3Au | 2 | 0.4348967 | 11.83414 | 95448.786 | 98.80 |
|
||
| ^3Au | 3 | 0.8297507 | 22.57867 | 182109.230 | 6.36 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7795024231
|
||
2 ^1Ag -108.7004103493
|
||
3 ^1Ag -108.6522260345
|
||
1 ^3Ag -108.8237652694
|
||
2 ^3Ag -108.7204684898
|
||
3 ^3Ag -108.6945936776
|
||
1 ^1B3u -108.8517781098
|
||
2 ^1B3u -108.7433448871
|
||
3 ^1B3u -108.7273957659
|
||
1 ^3B3u -108.9374056762
|
||
2 ^3B3u -108.7597600070
|
||
3 ^3B3u -108.7336430379
|
||
1 ^1B2u -108.8517781098
|
||
2 ^1B2u -108.7433448871
|
||
3 ^1B2u -108.7273957659
|
||
1 ^3B2u -108.9374056762
|
||
2 ^3B2u -108.7597600070
|
||
3 ^3B2u -108.7336430379
|
||
1 ^1B1g -108.6774948150
|
||
2 ^1B1g -108.6726990049
|
||
3 ^1B1g -108.5872524622
|
||
1 ^3B1g -108.6840055267
|
||
2 ^3B1g -108.6721011145
|
||
3 ^3B1g -108.6106765084
|
||
1 ^1B1u -108.9232459838
|
||
2 ^1B1u -108.7898395735
|
||
3 ^1B1u -108.7547729834
|
||
1 ^3B1u -109.0138865507
|
||
2 ^3B1u -108.9721443139
|
||
3 ^3B1u -108.7967687288
|
||
1 ^1B2g -108.9793684223
|
||
2 ^1B2g -108.6873343859
|
||
3 ^1B2g -108.6493838962
|
||
1 ^3B2g -109.0296324411
|
||
2 ^3B2g -108.6961934861
|
||
3 ^3B2g -108.6579144496
|
||
1 ^1B3g -108.9793684223
|
||
2 ^1B3g -108.6873343859
|
||
3 ^1B3g -108.6493838962
|
||
1 ^3B3g -109.0296324411
|
||
2 ^3B3g -108.6961934861
|
||
3 ^3B3g -108.6579144496
|
||
1 ^1Au -108.9361409727
|
||
2 ^1Au -108.9232452671
|
||
3 ^1Au -108.5090030526
|
||
1 ^3Au -108.9721555727
|
||
2 ^3Au -108.9426462822
|
||
3 ^3Au -108.5477922448
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 40019.463 10104.192
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 21:25:02 2020
|
||
Host name : nazare051.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 7 minutes 3 seconds
|
||
Total wall time used in DALTON: 2 hours 48 minutes 25 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 21:25:02 2020
|
||
Host name : nazare051.cluster
|