19191 lines
928 KiB
Plaintext
19191 lines
928 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 23:30:34 2020
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Host name : nazare095.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 1.500
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.75000000 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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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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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
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.411418 0.000000 1.000000 0.000000
|
||
IC 4.411418 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 114561.59 MHz ( 3.821363 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 32.666666666667 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
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
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 3.50 seconds
|
||
Total CPU time used in HERMIT: 3.86 seconds
|
||
Total wall time used in HERMIT: 1.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.823956 -1.436432 -0.375653
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.716507
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.736819 -0.783069 -0.121671
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.300893
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.300893
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.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 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -107.745067544 5.03D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983053
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.433368689 1.31D+00 -6.88D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.948880
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.481506702 1.92D-01 -4.81D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963614
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.484373517 4.57D-02 -2.87D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963513
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.484571271 4.89D-03 -1.98D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963724
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.484573995 5.35D-04 -2.72D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963729
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.484574024 8.12D-05 -2.94D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963732
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.484574025 1.25D-05 -7.34D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.963731
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.484574025 8.54D-07 -1.33D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.484574024988 8.54D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.58740363 -1.66131371 -0.65790575 0.29966656 0.38827140
|
||
0.77852454 1.06852782 1.22548156 1.66600385 2.54542971
|
||
2.58646978 3.04989197 3.14462963 3.49783897 5.10760694
|
||
6.61798316 6.74261358 7.43251580 7.66300753 8.80178203
|
||
9.12753309 9.64597591 9.70116454
|
||
|
||
2 B3u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
|
||
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
|
||
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
|
||
26.36279366
|
||
|
||
3 B2u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
|
||
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
|
||
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
|
||
26.36279366
|
||
|
||
4 B1g 0.77852473 2.54543025 3.14462947 6.74261358 7.43251589
|
||
8.80178204 9.64597568 10.31813279
|
||
|
||
5 B1u -15.54839950 -0.66649893 0.27757640 0.62195372 0.99426607
|
||
1.17757243 1.45555936 2.05949753 2.72160875 2.93725358
|
||
3.62722381 3.72115933 4.30177302 4.55907856 6.60375284
|
||
7.48040414 7.72032096 7.92484802 8.31069177 9.91739655
|
||
10.12902741 12.61723015
|
||
|
||
6 B2g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
|
||
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
|
||
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
|
||
28.14043073
|
||
|
||
7 B3g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
|
||
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
|
||
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
|
||
28.14043073
|
||
|
||
8 Au 1.17757269 2.93725348 4.30177324 7.72032096 7.92484793
|
||
9.91740349 12.82230742 14.17617650
|
||
|
||
E(LUMO) : 0.27757640 au (symmetry 5)
|
||
- E(HOMO) : -0.65790575 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.93548215 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 7.20D-02
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.740 0.362
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.484574024988
|
||
@ Nuclear repulsion: 32.666666666667
|
||
@ Electronic energy: -141.151240691655
|
||
|
||
@ Final gradient norm: 0.000000853654
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.7076 -0.0194 0.0027 -0.0934 0.0152 0.0000 -0.1209
|
||
2 N :s 0.0162 0.7723 0.1614 -0.1468 -0.0150 0.0000 -0.7966
|
||
3 N :s 0.0009 -0.0156 -0.0187 0.7980 -0.6980 -0.0000 2.4255
|
||
4 N :s -0.0041 -0.1960 0.1086 0.0430 -0.4135 0.0000 0.3101
|
||
5 N :s -0.0049 -0.1842 0.2362 -3.0416 0.8301 0.0000 -2.7193
|
||
6 N :pz -0.0150 -0.5618 0.7789 0.2185 0.1477 0.0000 0.2185
|
||
7 N :pz 0.0031 0.0232 -0.0113 -0.2088 -0.2570 0.0000 -0.1274
|
||
8 N :pz 0.0080 0.2279 -0.1811 0.9062 1.0725 -0.0000 0.4239
|
||
9 N :pz 0.0036 0.1275 -0.0947 -0.2584 -2.4700 0.0000 2.2578
|
||
10 N :dxx -0.0010 -0.0023 0.0030 0.0309 -0.0091 -0.0820 0.0563
|
||
11 N :dyy -0.0010 -0.0023 0.0030 0.0309 -0.0091 0.0820 0.0563
|
||
12 N :dzz 0.0011 0.0132 -0.0118 0.0273 -0.0024 -0.0000 -0.0027
|
||
13 N :dxx -0.0006 -0.0055 0.0036 0.0570 -0.0290 0.3599 0.1288
|
||
14 N :dyy -0.0006 -0.0055 0.0036 0.0570 -0.0290 -0.3599 0.1288
|
||
15 N :dzz -0.0040 -0.0061 0.0100 0.0679 -0.0784 0.0000 0.2164
|
||
16 N :dxx -0.0002 -0.0014 -0.0088 0.5593 -0.3435 -0.3100 1.2168
|
||
17 N :dyy -0.0002 -0.0014 -0.0088 0.5593 -0.3435 0.3100 1.2168
|
||
18 N :dzz -0.0002 0.0021 -0.0120 0.6406 0.2047 -0.0000 -0.6004
|
||
19 N :fxxz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 0.0025 0.0062
|
||
20 N :fyyz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 -0.0025 0.0062
|
||
21 N :fzzz -0.0002 -0.0022 0.0013 -0.0064 -0.0090 -0.0000 0.0115
|
||
22 N :fxxz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 -0.0004 -0.0266
|
||
23 N :fyyz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 0.0004 -0.0266
|
||
24 N :fzzz 0.0000 -0.0070 0.0053 -0.1079 -0.2153 0.0000 0.2271
|
||
25 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 -0.0345 0.0229
|
||
26 N :g500 -0.0001 0.0002 -0.0002 0.0185 -0.0122 -0.0000 0.0457
|
||
27 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 -0.0374 0.0171
|
||
28 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 0.0345 0.0229
|
||
29 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 0.0374 0.0171
|
||
30 N :g500 0.0003 0.0021 -0.0025 0.0076 0.0069 -0.0000 -0.0194
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1919 -0.0269 -0.0000 0.1738 0.3502 0.0000
|
||
2 N :s 1.1015 -0.0731 -0.0000 0.3591 0.8187 0.0000
|
||
3 N :s -0.9345 1.4161 0.0000 -5.4154 -2.8654 -0.0000
|
||
4 N :s 3.5527 7.3965 -0.0000 6.1967 6.7958 0.0000
|
||
5 N :s 2.2900 -0.8985 -0.0000 2.1033 2.1020 0.0000
|
||
6 N :pz 0.4977 -0.3285 -0.0000 0.1681 -0.3535 0.0000
|
||
7 N :pz -0.1432 -5.5533 -0.0000 -1.9054 0.2541 0.0000
|
||
8 N :pz 0.5266 22.4437 0.0000 7.3107 -1.7540 -0.0000
|
||
9 N :pz 1.1601 1.1085 -0.0000 -1.5988 0.7098 0.0000
|
||
10 N :dxx -0.0503 0.0124 0.1661 -0.0839 -0.1314 -0.0952
|
||
11 N :dyy -0.0503 0.0124 -0.1661 -0.0839 -0.1314 0.0952
|
||
12 N :dzz -0.0782 -0.0192 0.0000 -0.0585 -0.1458 -0.0000
|
||
13 N :dxx -0.1119 -0.1093 -1.0995 -0.3223 -0.3027 0.7137
|
||
14 N :dyy -0.1119 -0.1093 1.0995 -0.3223 -0.3027 -0.7137
|
||
15 N :dzz -0.0584 0.0174 -0.0000 -0.5779 -0.2269 -0.0000
|
||
16 N :dxx -0.6007 0.7270 0.2518 -1.1867 -0.8846 -0.1259
|
||
17 N :dyy -0.6007 0.7270 -0.2518 -1.1867 -0.8846 0.1259
|
||
18 N :dzz -2.1884 -3.8857 0.0000 -0.3246 -1.7813 -0.0000
|
||
19 N :fxxz 0.0098 -0.0884 -0.0104 -0.0657 0.0378 -0.0383
|
||
20 N :fyyz 0.0098 -0.0884 0.0104 -0.0657 0.0378 0.0383
|
||
21 N :fzzz 0.0206 -0.0103 0.0000 -0.0387 0.0528 0.0000
|
||
22 N :fxxz 0.0193 -2.1548 0.1484 -0.8590 0.3202 0.3445
|
||
23 N :fyyz 0.0193 -2.1548 -0.1484 -0.8590 0.3202 -0.3445
|
||
24 N :fzzz 0.2073 -1.6583 -0.0000 -1.3232 0.6591 0.0000
|
||
25 N :g500 -0.0137 0.0071 0.0833 -0.0456 -0.0376 -0.0411
|
||
26 N :g500 -0.0274 0.0142 0.0000 -0.0911 -0.0751 -0.0000
|
||
27 N :g500 -0.0382 0.0001 0.0907 -0.0375 -0.0885 -0.0477
|
||
28 N :g500 -0.0137 0.0071 -0.0833 -0.0456 -0.0376 0.0411
|
||
29 N :g500 -0.0382 0.0001 -0.0907 -0.0375 -0.0885 0.0477
|
||
30 N :g500 -0.0418 -0.0787 0.0000 0.0132 -0.0767 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
|
||
2 N :px -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
|
||
3 N :px -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
|
||
4 N :px -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
|
||
5 N :dxz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
|
||
6 N :dxz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
|
||
7 N :dxz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
|
||
8 N :fxxx -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
|
||
9 N :fxyy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
|
||
10 N :fxzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
|
||
11 N :fxxx 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
|
||
12 N :fxyy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
|
||
13 N :fxzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
|
||
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
|
||
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
|
||
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.3294 0.0000 -0.6154 0.2896
|
||
2 N :px -1.1244 -0.0000 0.2734 0.8876
|
||
3 N :px 0.4538 0.0000 3.7407 -1.6018
|
||
4 N :px 0.1149 -0.0000 -0.0985 -0.0130
|
||
5 N :dxz -0.0526 0.0000 1.4276 -0.1699
|
||
6 N :dxz 0.1862 -0.0000 -6.8702 -1.3101
|
||
7 N :dxz -0.8282 0.0000 0.9696 0.4979
|
||
8 N :fxxx 0.0045 0.0306 -0.0034 -0.0996
|
||
9 N :fxyy 0.0045 -0.0918 -0.0034 -0.0996
|
||
10 N :fxzz -0.0587 -0.0000 0.0142 0.3934
|
||
11 N :fxxx -0.2646 -0.0335 -0.4081 0.3557
|
||
12 N :fxyy -0.2646 0.1005 -0.4081 0.3557
|
||
13 N :fxzz 0.9810 0.0000 -0.8915 -0.4354
|
||
14 N :g500 -0.0195 -0.1172 0.5503 0.1139
|
||
15 N :g500 -0.0195 0.3517 0.5503 0.1139
|
||
16 N :g500 -0.0965 0.0000 0.9911 0.3114
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
|
||
2 N :py -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
|
||
3 N :py -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
|
||
4 N :py -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
|
||
5 N :dyz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
|
||
6 N :dyz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
|
||
7 N :dyz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
|
||
8 N :fxxy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
|
||
9 N :fyyy -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
|
||
10 N :fyzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
|
||
11 N :fxxy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
|
||
12 N :fyyy 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
|
||
13 N :fyzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
|
||
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
|
||
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
|
||
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.3294 0.0000 -0.6154 0.2896
|
||
2 N :py -1.1244 -0.0000 0.2734 0.8876
|
||
3 N :py 0.4538 0.0000 3.7407 -1.6018
|
||
4 N :py 0.1149 -0.0000 -0.0985 -0.0130
|
||
5 N :dyz -0.0526 0.0000 1.4276 -0.1699
|
||
6 N :dyz 0.1862 -0.0000 -6.8702 -1.3101
|
||
7 N :dyz -0.8282 0.0000 0.9696 0.4979
|
||
8 N :fxxy 0.0045 -0.0918 -0.0034 -0.0996
|
||
9 N :fyyy 0.0045 0.0306 -0.0034 -0.0996
|
||
10 N :fyzz -0.0587 -0.0000 0.0142 0.3934
|
||
11 N :fxxy -0.2646 0.1005 -0.4081 0.3557
|
||
12 N :fyyy -0.2646 -0.0335 -0.4081 0.3557
|
||
13 N :fyzz 0.9810 0.0000 -0.8915 -0.4354
|
||
14 N :g500 -0.0195 0.3517 0.5503 0.1139
|
||
15 N :g500 -0.0195 -0.1172 0.5503 0.1139
|
||
16 N :g500 -0.0965 0.0000 0.9911 0.3114
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1641 -0.3321 -0.1905 0.0000 1.5194 1.2064 1.8454
|
||
2 N :dxy -0.7203 2.1985 1.4283 -0.0000 -6.4741 -5.0325 -6.6274
|
||
3 N :dxy 0.6201 -0.5035 -0.2519 -0.0000 0.5151 0.3541 0.4272
|
||
4 N :fxyz -0.0049 0.0207 -0.0766 0.0000 -0.3216 0.7262 -0.1604
|
||
5 N :fxyz 0.0007 -0.2970 0.6889 -0.0000 0.0863 -0.4784 0.1493
|
||
6 N :g500 0.0690 -0.1666 -0.0823 0.1863 0.6193 0.4634 0.7763
|
||
7 N :g500 0.0690 -0.1666 -0.0823 -0.1863 0.6193 0.4634 0.7763
|
||
8 N :g500 0.0749 -0.1814 -0.0954 0.0000 0.8911 0.7563 0.2623
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.8059
|
||
2 N :dxy 11.9535
|
||
3 N :dxy -0.5914
|
||
4 N :fxyz -0.0391
|
||
5 N :fxyz 0.0204
|
||
6 N :g500 -1.3533
|
||
7 N :g500 -1.3533
|
||
8 N :g500 -1.3046
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7101 -0.0029 0.0331 0.0981 0.0417 0.0000 -0.1652
|
||
2 N :s 0.0116 0.5683 0.3339 0.2615 -0.1605 0.0000 -0.8170
|
||
3 N :s 0.0010 0.0069 0.6749 -2.3848 2.2486 0.0000 4.4544
|
||
4 N :s 0.0026 0.0111 13.4303 -16.5523 37.8096 0.0000 22.5604
|
||
5 N :s -0.0048 -0.0520 19.1060 51.9433 14.3598 -0.0000 -44.2654
|
||
6 N :pz -0.0095 0.3876 0.1421 -0.1520 -0.0958 -0.0000 -0.3700
|
||
7 N :pz 0.0063 -0.0073 0.3561 -0.9403 1.0615 0.0000 1.8285
|
||
8 N :pz -0.0058 -0.0314 -11.2911 11.5791 -30.7979 -0.0000 -21.6218
|
||
9 N :pz 0.0024 0.0159 -6.2901 -10.9738 -5.0839 0.0000 8.3824
|
||
10 N :dxx -0.0009 0.0016 -0.0092 -0.0368 -0.0183 -0.0626 0.0670
|
||
11 N :dyy -0.0009 0.0016 -0.0092 -0.0368 -0.0183 0.0626 0.0670
|
||
12 N :dzz 0.0002 0.0007 -0.0289 -0.0359 -0.0542 0.0000 0.0429
|
||
13 N :dxx -0.0003 0.0018 -0.0523 -0.0997 -0.1165 0.2362 0.1911
|
||
14 N :dyy -0.0003 0.0018 -0.0523 -0.0997 -0.1165 -0.2362 0.1911
|
||
15 N :dzz -0.0039 0.0069 0.7177 -0.6758 1.9369 0.0000 1.3085
|
||
16 N :dxx 0.0004 0.0121 0.0928 -2.6453 0.8507 -0.8357 4.0865
|
||
17 N :dyy 0.0004 0.0121 0.0928 -2.6453 0.8507 0.8357 4.0865
|
||
18 N :dzz 0.0010 0.0049 1.6485 -3.4787 5.0680 0.0000 4.9106
|
||
19 N :fxxz 0.0000 0.0008 0.0201 -0.0204 0.0521 -0.0003 0.0424
|
||
20 N :fyyz 0.0000 0.0008 0.0201 -0.0204 0.0521 0.0003 0.0424
|
||
21 N :fzzz 0.0000 -0.0002 -0.0151 -0.0038 -0.0364 -0.0000 0.0069
|
||
22 N :fxxz 0.0011 0.0030 0.5189 -0.7357 1.4385 0.1704 1.4367
|
||
23 N :fyyz 0.0011 0.0030 0.5189 -0.7357 1.4385 -0.1704 1.4367
|
||
24 N :fzzz 0.0011 0.0021 0.3764 -0.6329 1.0584 0.0000 1.2452
|
||
25 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 -0.0246 0.0202
|
||
26 N :g500 -0.0002 0.0006 -0.0052 -0.0224 -0.0085 -0.0000 0.0403
|
||
27 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 -0.0479 0.0557
|
||
28 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 0.0246 0.0202
|
||
29 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 0.0479 0.0557
|
||
30 N :g500 0.0003 -0.0002 -0.0171 -0.0128 -0.0366 -0.0000 0.0180
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1919 0.1611 -0.0000 -0.0161 0.3541
|
||
2 N :s -1.2818 0.5707 -0.0000 -0.1208 0.6583
|
||
3 N :s -0.8121 -9.0542 -0.0000 4.7771 -5.7546
|
||
4 N :s -50.8161 -48.7697 -0.0000 -12.3206 43.4713
|
||
5 N :s -26.8102 23.5310 0.0000 5.4854 32.7061
|
||
6 N :pz 0.1981 -1.0929 0.0000 -0.0467 0.5421
|
||
7 N :pz -0.8830 -4.4125 -0.0000 -0.4444 -1.1277
|
||
8 N :pz 39.4319 57.3008 0.0000 0.9089 -20.6294
|
||
9 N :pz 6.8138 -2.8301 -0.0000 -1.1625 -6.9860
|
||
10 N :dxx 0.0492 -0.0593 0.0808 -0.0035 -0.1819
|
||
11 N :dyy 0.0492 -0.0593 -0.0808 -0.0035 -0.1819
|
||
12 N :dzz 0.1460 -0.0493 -0.0000 0.0290 -0.2167
|
||
13 N :dxx 0.2791 -0.1855 -0.4154 0.2211 -0.8008
|
||
14 N :dyy 0.2791 -0.1855 0.4154 0.2211 -0.8008
|
||
15 N :dzz -2.3678 -3.7919 -0.0000 0.7709 1.3982
|
||
16 N :dxx 0.6003 -4.6550 0.8449 -0.2333 -2.9059
|
||
17 N :dyy 0.6003 -4.6550 -0.8449 -0.2333 -2.9059
|
||
18 N :dzz -4.5701 -8.6687 -0.0000 0.1079 0.6619
|
||
19 N :fxxz -0.0630 -0.1122 -0.0087 0.0131 0.0352
|
||
20 N :fyyz -0.0630 -0.1122 0.0087 0.0131 0.0352
|
||
21 N :fzzz 0.0627 0.0161 -0.0000 0.0097 -0.1031
|
||
22 N :fxxz -1.6047 -3.8309 -0.7608 1.3134 0.1650
|
||
23 N :fyyz -1.6047 -3.8309 0.7608 1.3134 0.1650
|
||
24 N :fzzz -1.1261 -3.1446 -0.0000 -0.0256 -0.1513
|
||
25 N :g500 0.0183 -0.0203 0.0400 0.0074 -0.0584
|
||
26 N :g500 0.0365 -0.0406 0.0000 0.0148 -0.1167
|
||
27 N :g500 0.1135 -0.0461 0.1240 -0.0667 -0.2205
|
||
28 N :g500 0.0183 -0.0203 -0.0400 0.0074 -0.0584
|
||
29 N :g500 0.1135 -0.0461 -0.1240 -0.0667 -0.2205
|
||
30 N :g500 0.0740 -0.0049 -0.0000 0.0271 -0.1208
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
|
||
2 N :px 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
|
||
3 N :px -0.6181 1.5879 10.6347 29.7888 -0.3276 0.0000 27.1984
|
||
4 N :px 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
|
||
5 N :dxz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
|
||
6 N :dxz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
|
||
7 N :dxz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
|
||
8 N :fxxx 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
|
||
9 N :fxyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
|
||
10 N :fxzz 0.0062 -0.0163 0.0648 0.0733 0.1003 -0.0000 -0.0145
|
||
11 N :fxxx 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
|
||
12 N :fxyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
|
||
13 N :fxzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
|
||
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
|
||
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
|
||
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 -0.0000 -0.0532
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 1.0150 -1.7949 0.0000
|
||
2 N :px 2.9866 -2.1286 0.0000
|
||
3 N :px -1.9156 0.7741 -0.0000
|
||
4 N :px 1.0777 -0.0863 0.0000
|
||
5 N :dxz -0.3161 -0.5581 -0.0000
|
||
6 N :dxz -2.0015 6.1605 0.0000
|
||
7 N :dxz -2.1870 1.0999 0.0000
|
||
8 N :fxxx 0.0642 0.0302 0.0997
|
||
9 N :fxyy 0.0642 0.0302 -0.2991
|
||
10 N :fxzz 0.1665 -0.5264 0.0000
|
||
11 N :fxxx 0.7562 -0.3377 -0.1443
|
||
12 N :fxyy 0.7562 -0.3377 0.4328
|
||
13 N :fxzz 2.0528 -1.2734 0.0000
|
||
14 N :g500 -0.1561 -0.6003 0.1698
|
||
15 N :g500 -0.1561 -0.6003 -0.5094
|
||
16 N :g500 -0.2504 0.0304 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
|
||
2 N :py 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
|
||
3 N :py -0.6181 1.5879 10.6347 29.7888 -0.3276 -0.0000 27.1984
|
||
4 N :py 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
|
||
5 N :dyz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
|
||
6 N :dyz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
|
||
7 N :dyz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
|
||
8 N :fxxy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
|
||
9 N :fyyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
|
||
10 N :fyzz 0.0062 -0.0163 0.0648 0.0733 0.1003 0.0000 -0.0145
|
||
11 N :fxxy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
|
||
12 N :fyyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
|
||
13 N :fyzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
|
||
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
|
||
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
|
||
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 0.0000 -0.0532
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 1.0150 -1.7949 -0.0000
|
||
2 N :py 2.9866 -2.1286 -0.0000
|
||
3 N :py -1.9156 0.7741 0.0000
|
||
4 N :py 1.0777 -0.0863 0.0000
|
||
5 N :dyz -0.3161 -0.5581 -0.0000
|
||
6 N :dyz -2.0015 6.1605 0.0000
|
||
7 N :dyz -2.1870 1.0999 -0.0000
|
||
8 N :fxxy 0.0642 0.0302 -0.2991
|
||
9 N :fyyy 0.0642 0.0302 0.0997
|
||
10 N :fyzz 0.1665 -0.5264 -0.0000
|
||
11 N :fxxy 0.7562 -0.3377 0.4328
|
||
12 N :fyyy 0.7562 -0.3377 -0.1443
|
||
13 N :fyzz 2.0528 -1.2734 -0.0000
|
||
14 N :g500 -0.1561 -0.6003 -0.5094
|
||
15 N :g500 -0.1561 -0.6003 0.1698
|
||
16 N :g500 -0.2504 0.0304 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy -0.1251 -0.1617 0.0285 -0.0000 -0.5541 0.3196 -0.1693
|
||
2 N :dxy 0.4726 0.8307 1.2697 -0.0000 0.8950 1.9725 -0.8194
|
||
3 N :dxy -1.6719 -1.6895 0.7800 -0.0000 -1.0776 -0.2666 -0.4171
|
||
4 N :fxyz -0.0006 0.0173 -0.0136 -0.0000 0.0045 0.0224 1.5010
|
||
5 N :fxyz 0.3413 1.5219 -1.7643 0.0000 1.5960 0.6512 1.0377
|
||
6 N :g500 -0.0492 -0.0800 0.0348 0.2283 -0.1377 -0.3347 0.0072
|
||
7 N :g500 -0.0492 -0.0800 0.0348 -0.2283 -0.1377 -0.3347 0.0072
|
||
8 N :g500 -0.0960 -0.2481 0.1653 -0.0000 -1.0067 -0.4993 -0.9275
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.3300
|
||
2 N :dxy 21.8757
|
||
3 N :dxy -0.8956
|
||
4 N :fxyz -0.0524
|
||
5 N :fxyz -1.4409
|
||
6 N :g500 -2.2194
|
||
7 N :g500 -2.2194
|
||
8 N :g500 -1.8575
|
||
|
||
Total CPU time used in SIRIUS : 0.76 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:30:35 2020
|
||
Host name : nazare095.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5874
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5484
|
||
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 : -108.8294116928090602
|
||
Iter. 1: Coupled cluster CC2 energy : -108.8293627032444846
|
||
Iter. 2: Coupled cluster CC2 energy : -108.8310357260523205
|
||
Iter. 3: Coupled cluster CC2 energy : -108.8311994153308717
|
||
Iter. 4: Coupled cluster CC2 energy : -108.8311684377028143
|
||
Iter. 5: Coupled cluster CC2 energy : -108.8311672448351715
|
||
Iter. 6: Coupled cluster CC2 energy : -108.8311681413610614
|
||
Iter. 7: Coupled cluster CC2 energy : -108.8311681131482231
|
||
Iter. 8: Coupled cluster CC2 energy : -108.8311680872091074
|
||
Iter. 9: Coupled cluster CC2 energy : -108.8311680889114257
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.831168088911
|
||
Final 2-norm of the CC vector function: 2.21333181D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total MP2 energy: -108.8294116928
|
||
|
||
Total CC2 energy: -108.8311680889
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6327393162 17.2177126390
|
||
2 0.6582616603 17.9122109489
|
||
3 0.7224608363 19.6591593945
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.198428772671349
|
||
@@ 1 2 -108.172906428617353
|
||
@@ 1 3 -108.108707252564614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6644 %
|
||
|
||
Double Excitation Contribution : 4.3356 %
|
||
|
||
||T1||/||T2|| : 4.6973
|
||
|
||
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 | | 0.936831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.055661 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059169 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056615 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059169 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056615 |
|
||
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.046720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.195616
|
||
|
||
Printed all double excitations greater than 0.041644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3136 %
|
||
|
||
Double Excitation Contribution : 3.6864 %
|
||
|
||
||T1||/||T2|| : 5.1114
|
||
|
||
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 | | 0.240091 |
|
||
| 1 1 | 2 2 | 29 | | 0.229689 |
|
||
| 5 5 | 1 1 | 85 | | 0.903576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.068920 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.047591 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.048618 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.048223 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.048618 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.048223 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.052307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2944 %
|
||
|
||
Double Excitation Contribution : 4.7056 %
|
||
|
||
||T1||/||T2|| : 4.5001
|
||
|
||
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 | | 0.911213 |
|
||
| 5 5 | 1 1 | 85 | | -0.279908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.068223 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058401 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054540 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058401 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195238
|
||
|
||
Printed all double excitations greater than 0.043385
|
||
|
||
--------------------------
|
||
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. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5732749090 15.5996038060
|
||
2 0.6377906274 17.3551658071
|
||
3 0.7128114823 19.3965871149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.257893179937597
|
||
@@ 1 2 -108.193377461531554
|
||
@@ 1 3 -108.118356606582196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2834 % / 0.5747 %
|
||
|
||
||T1||/||T2|| : 10.7491
|
||
|
||
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 | | 0.865873 |
|
||
| 5 5 | 1 1 | 85 | | 0.449594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.020114 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.020550 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.020114 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.020550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4195 % / 1.0363 %
|
||
|
||
||T1||/||T2|| : 8.2277
|
||
|
||
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 | | -0.421001 |
|
||
| 1 1 | 2 2 | 29 | | 0.422483 |
|
||
| 5 5 | 1 1 | 85 | | 0.783502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.031956 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.024269 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.024269 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.024280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5184 % / 1.1895 %
|
||
|
||
||T1||/||T2|| : 7.5863
|
||
|
||
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 | | 0.888035 |
|
||
| 5 5 | 1 1 | 85 | | -0.377963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026185 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028428 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.026881 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028428 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.026881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198285
|
||
|
||
|
||
Printed all double excitations greater than 0.026137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5995048672 16.3133572762
|
||
2 0.6362592629 17.3134952586
|
||
3 0.7785268601 21.1847935070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.231663221743958
|
||
@@ 2 2 -108.194908826060839
|
||
@@ 2 3 -108.052641228845559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0512 %
|
||
|
||
Double Excitation Contribution : 3.9488 %
|
||
|
||
||T1||/||T2|| : 4.9319
|
||
|
||
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 | | 0.949186 |
|
||
| 6 5 | 2 1 | 67 | | 0.212963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056360 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.054392 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.072735 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.057789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8794 %
|
||
|
||
Double Excitation Contribution : 4.1206 %
|
||
|
||
||T1||/||T2|| : 4.8237
|
||
|
||
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 | | 0.971156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.040775 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.055407 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053733 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.054936 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7912 %
|
||
|
||
Double Excitation Contribution : 3.2088 %
|
||
|
||
||T1||/||T2|| : 5.4922
|
||
|
||
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 | | 0.966528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062702 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049464 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.039949 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.048158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.196765
|
||
|
||
Printed all double excitations greater than 0.035826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5106366686 13.8951305808
|
||
2 0.6258038536 17.0289890994
|
||
3 0.7687838717 20.9196733072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.320531420318986
|
||
@@ 2 2 -108.205364235348881
|
||
@@ 2 3 -108.062384217211800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.6052
|
||
|
||
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 | | 0.921877 |
|
||
| 6 5 | 2 1 | 67 | | 0.358224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024710 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024327 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.021933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 0.9147 %
|
||
|
||
||T1||/||T2|| : 8.7888
|
||
|
||
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 | | 0.976009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027470 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026653 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027509 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 9.5580
|
||
|
||
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 | | 0.961943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024975 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024327 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.021579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5995048672 16.3133572762
|
||
2 0.6362592629 17.3134952586
|
||
3 0.7785268601 21.1847935070
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.231663221743972
|
||
@@ 3 2 -108.194908826060555
|
||
@@ 3 3 -108.052641228845573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0512 %
|
||
|
||
Double Excitation Contribution : 3.9488 %
|
||
|
||
||T1||/||T2|| : 4.9319
|
||
|
||
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 | | 0.949186 |
|
||
| 7 5 | 2 1 | 67 | | 0.212963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.072735 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.057789 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056360 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.054392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196011
|
||
|
||
Printed all double excitations greater than 0.039743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8794 %
|
||
|
||
Double Excitation Contribution : 4.1206 %
|
||
|
||
||T1||/||T2|| : 4.8237
|
||
|
||
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 | | 0.971156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.040775 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.054936 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053654 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.055407 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195836
|
||
|
||
Printed all double excitations greater than 0.040598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7912 %
|
||
|
||
Double Excitation Contribution : 3.2088 %
|
||
|
||
||T1||/||T2|| : 5.4922
|
||
|
||
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 | | 0.966528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049464 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062702 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.039949 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.048158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.196765
|
||
|
||
Printed all double excitations greater than 0.035826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5106366686 13.8951305808
|
||
2 0.6258038536 17.0289890994
|
||
3 0.7687838717 20.9196733072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.320531420319000
|
||
@@ 3 2 -108.205364235348611
|
||
@@ 3 3 -108.062384217211815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.6575 %
|
||
|
||
||T1||/||T2|| : 10.6052
|
||
|
||
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 | | 0.921877 |
|
||
| 7 5 | 2 1 | 67 | | 0.358224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.021933 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024710 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199117
|
||
|
||
|
||
Printed all double excitations greater than 0.018775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 0.9147 %
|
||
|
||
||T1||/||T2|| : 8.7888
|
||
|
||
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 | | 0.976009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027509 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026387 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027470 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 9.5580
|
||
|
||
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 | | 0.961943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024327 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024975 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.021579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8021394481 21.8273247134
|
||
2 0.8066057909 21.9488600815
|
||
3 1.0018538170 27.2618291373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.029028640767677
|
||
@@ 4 2 -108.024562298036074
|
||
@@ 4 3 -107.829314271884328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9276 %
|
||
|
||
Double Excitation Contribution : 3.0724 %
|
||
|
||
||T1||/||T2|| : 5.6168
|
||
|
||
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 | | 0.692346 |
|
||
| 3 2 | 1 1 | 17 | | 0.692346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043121 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040447 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036824 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040447 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.036824 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
Printed all double excitations greater than 0.035056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0041 %
|
||
|
||
Double Excitation Contribution : 2.9959 %
|
||
|
||
||T1||/||T2|| : 5.6903
|
||
|
||
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 | | -0.692985 |
|
||
| 3 2 | 1 1 | 17 | | 0.692985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038084 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038084 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036870 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.038084 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036870 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.038084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196981
|
||
|
||
Printed all double excitations greater than 0.034617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1658 %
|
||
|
||
Double Excitation Contribution : 3.8342 %
|
||
|
||
||T1||/||T2|| : 5.0081
|
||
|
||
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 | | 0.977724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.051144 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.043225 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.052080 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.051160 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.052080 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.051160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196128
|
||
|
||
Printed all double excitations greater than 0.039162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7939088797 21.6033595522
|
||
2 0.8075924600 21.9757087131
|
||
3 0.9876454301 26.8751992612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.037259209249584
|
||
@@ 4 2 -108.023575628949061
|
||
@@ 4 3 -107.843522658829627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2721 % / 0.6831 %
|
||
|
||
||T1||/||T2|| : 10.1832
|
||
|
||
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 | | 0.697880 |
|
||
| 3 2 | 1 1 | 17 | | 0.697880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006074 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005275 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004484 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006497 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006099 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004970 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004685 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007295 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004001 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006985 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008374 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006609 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004484 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006497 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004970 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006099 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006074 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005275 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005814 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007569 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005814 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006858 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.008088 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004264 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004685 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007295 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008374 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004001 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006985 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006609 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006858 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.008088 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004264 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005313 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004058 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.007241 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005355 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017713 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007592 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010328 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004005 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016368 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005995 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005833 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011350 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010622 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004576 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012787 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.018254 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008526 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008789 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.004878 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009223 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010391 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004702 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011936 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.015144 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005621 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007035 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007963 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010534 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004459 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005652 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005313 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004058 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007241 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005355 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016368 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005833 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010622 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005995 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.012787 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.018254 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008526 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008789 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017713 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007592 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010328 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004005 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.004878 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009223 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010391 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004702 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011936 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015144 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005621 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007035 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.007963 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.010534 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004459 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005652 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011350 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004576 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007608 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006169 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007608 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006169 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004848 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.004422 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004848 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.004422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.003909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2845 % / 0.7511 %
|
||
|
||
||T1||/||T2|| : 9.7756
|
||
|
||
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 | | -0.700025 |
|
||
| 3 2 | 1 1 | 17 | | 0.700025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020611 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2949 % / 0.8309 %
|
||
|
||
||T1||/||T2|| : 9.3712
|
||
|
||
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 | | 0.987486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021396 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025669 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025433 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025669 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6155335851 16.7495208771
|
||
2 0.6420192074 17.4702313227
|
||
3 0.7398206862 20.1315449396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.215634503853636
|
||
@@ 5 2 -108.189148881512310
|
||
@@ 5 3 -108.091347402675424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1695 %
|
||
|
||
Double Excitation Contribution : 3.8305 %
|
||
|
||
||T1||/||T2|| : 5.0106
|
||
|
||
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 | | 0.502479 |
|
||
| 5 1 | 1 2 | 29 | | 0.801786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062460 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.065224 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.039913 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.039913 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.055744 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.046709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0861 %
|
||
|
||
Double Excitation Contribution : 4.9139 %
|
||
|
||
||T1||/||T2|| : 4.3989
|
||
|
||
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 | | 0.790903 |
|
||
| 1 5 | 2 1 | 90 | | -0.208710 |
|
||
| 5 1 | 1 2 | 29 | | -0.501538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.054169 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.054292 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.054292 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.054169 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.085994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.195024
|
||
|
||
Printed all double excitations greater than 0.044334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5161 %
|
||
|
||
Double Excitation Contribution : 4.4839 %
|
||
|
||
||T1||/||T2|| : 4.6154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.938748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.055477 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060673 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060673 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.055477 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.062276 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055356 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.195465
|
||
|
||
Printed all double excitations greater than 0.042351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5765860835 15.6897054476
|
||
2 0.6181673315 16.8211887632
|
||
3 0.6385406377 17.3755746258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.254582005433363
|
||
@@ 5 2 -108.213000757421668
|
||
@@ 5 3 -108.192627451225064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2053 % / 0.5293 %
|
||
|
||
||T1||/||T2|| : 11.6239
|
||
|
||
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 | | 0.640083 |
|
||
| 5 1 | 1 2 | 29 | | 0.667399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003498 |
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004820 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.008173 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007271 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007041 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.008606 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007721 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.005092 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.004894 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004066 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007325 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005119 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013029 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005017 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011320 |
|
||
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003819 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013403 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008280 |
|
||
| 1 1 5 1 | 2 1 1 1 | 90 1 | (+) 90 | 0.003959 |
|
||
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.003558 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013403 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008280 |
|
||
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.003558 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.005470 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007438 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005199 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011582 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.014502 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005466 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.003841 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004171 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.004965 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.007446 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.013559 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005007 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003859 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008973 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010398 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004171 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008973 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010398 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.004965 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007446 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.013559 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005007 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003859 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011582 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.014502 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005466 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.003841 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010022 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006671 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010022 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006671 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.006693 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005376 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.007765 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003448 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006229 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007051 |
|
||
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003490 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.004173 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.003758 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.003878 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.008315 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006131 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006817 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003849 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006301 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.004015 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.008196 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006294 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008635 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004959 |
|
||
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003833 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013149 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005159 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007571 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.003959 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005204 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | 0.003483 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004530 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.006881 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003959 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006301 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004015 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003849 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013149 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005159 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007571 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.008196 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006294 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008635 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004959 |
|
||
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003833 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005204 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.003959 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | 0.003483 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004530 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.006881 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9276
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2033 % / 0.4553 %
|
||
|
||
||T1||/||T2|| : 12.2818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.352937 |
|
||
| 6 2 | 1 1 | 57 | | -0.589512 |
|
||
| 6 2 | 2 1 | 58 | | -0.276378 |
|
||
| 7 3 | 1 1 | 73 | | -0.589512 |
|
||
| 7 3 | 2 1 | 74 | | -0.276378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.004927 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.003781 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004789 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.004715 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.003704 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.003302 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.010410 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006489 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005637 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003578 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005637 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003578 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.003325 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004647 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010433 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007818 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008549 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006923 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.015633 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003314 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005684 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003734 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006329 |
|
||
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003462 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004314 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005092 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007634 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004577 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005487 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005150 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004756 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005646 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.003859 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003291 |
|
||
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003462 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004314 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007634 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.004577 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005487 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005150 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004756 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005646 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003859 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005092 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003291 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007453 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008549 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006925 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006923 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.003429 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004204 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010433 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007818 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.015633 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003314 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005684 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003734 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006329 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.007066 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003896 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004746 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.004745 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.003913 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.005962 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005097 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.005962 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005097 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003694 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004592 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003914 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005895 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008471 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005171 |
|
||
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003948 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008318 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.005093 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005367 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003782 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005494 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003506 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003646 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.005492 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003504 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003647 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005216 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.005962 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005097 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004746 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003914 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.005962 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005097 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003694 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004592 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.004745 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.003913 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.005492 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003504 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003647 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008318 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.005093 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005218 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005367 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003782 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005494 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003506 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003646 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005895 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008471 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005171 |
|
||
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003948 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007453 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006925 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004204 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.003429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4692 % / 1.1313 %
|
||
|
||
||T1||/||T2|| : 7.8408
|
||
|
||
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 | | 0.737486 |
|
||
| 1 5 | 2 1 | 90 | | -0.257880 |
|
||
| 5 1 | 1 2 | 29 | | -0.572879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026606 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028482 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028482 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025303
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5423818531 14.7589609936
|
||
2 0.6574279873 17.8895255536
|
||
3 0.8090038069 22.0141134156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.288786235797602
|
||
@@ 6 2 -108.173740101583206
|
||
@@ 6 3 -108.022164282056650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2009 %
|
||
|
||
Double Excitation Contribution : 3.7991 %
|
||
|
||
||T1||/||T2|| : 5.0321
|
||
|
||
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 | | 0.931260 |
|
||
| 6 1 | 2 2 | 18 | | 0.275684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.067351 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.051057 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054419 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.050251 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.044807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
Printed all double excitations greater than 0.038983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0672 %
|
||
|
||
Double Excitation Contribution : 3.9328 %
|
||
|
||
||T1||/||T2|| : 4.9424
|
||
|
||
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 | | 0.968030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.054119 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056466 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.054528 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.056752 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058939 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.058515 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.041199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4127 %
|
||
|
||
Double Excitation Contribution : 3.5873 %
|
||
|
||
||T1||/||T2|| : 5.1842
|
||
|
||
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 | | 0.973020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053798 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.061932 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.040449 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053941 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.041707 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196380
|
||
|
||
Printed all double excitations greater than 0.037880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4915737775 13.3764029284
|
||
2 0.6525640210 17.7571702958
|
||
3 0.8019541783 21.8222832654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.339594311362546
|
||
@@ 6 2 -108.178604067957764
|
||
@@ 6 3 -108.029213910579912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 0.6646 %
|
||
|
||
||T1||/||T2|| : 10.4103
|
||
|
||
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 | | 0.923174 |
|
||
| 6 1 | 2 2 | 18 | | 0.357265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024293 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021406 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023942 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 0.8856 %
|
||
|
||
||T1||/||T2|| : 9.1018
|
||
|
||
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 | | 0.980605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027060 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.028147 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027242 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.028180 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.029528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3849 % / 0.8518 %
|
||
|
||
||T1||/||T2|| : 8.9364
|
||
|
||
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 | | 0.964233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026446 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023472 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.023783 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.026614 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030406 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5423818531 14.7589609936
|
||
2 0.6574279873 17.8895255536
|
||
3 0.8090038069 22.0141134156
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.288786235797616
|
||
@@ 7 2 -108.173740101582922
|
||
@@ 7 3 -108.022164282056693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2009 %
|
||
|
||
Double Excitation Contribution : 3.7991 %
|
||
|
||
||T1||/||T2|| : 5.0321
|
||
|
||
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 | | 0.931260 |
|
||
| 7 1 | 2 2 | 18 | | 0.275684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.051057 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.067351 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.044807 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.050251 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196164
|
||
|
||
Printed all double excitations greater than 0.038983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0672 %
|
||
|
||
Double Excitation Contribution : 3.9328 %
|
||
|
||
||T1||/||T2|| : 4.9424
|
||
|
||
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 | | 0.968030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.054528 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058939 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.056752 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.054119 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056466 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.058515 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.041199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4127 %
|
||
|
||
Double Excitation Contribution : 3.5873 %
|
||
|
||
||T1||/||T2|| : 5.1842
|
||
|
||
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 | | 0.973020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053941 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.041707 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.040449 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053798 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061203 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.061932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196380
|
||
|
||
Printed all double excitations greater than 0.037880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4915737775 13.3764029284
|
||
2 0.6525640210 17.7571702958
|
||
3 0.8019541783 21.8222832654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.339594311362561
|
||
@@ 7 2 -108.178604067957494
|
||
@@ 7 3 -108.029213910579955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2496 % / 0.6646 %
|
||
|
||
||T1||/||T2|| : 10.4103
|
||
|
||
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 | | 0.923174 |
|
||
| 7 1 | 2 2 | 18 | | 0.357265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024293 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019758 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023942 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3071 % / 0.8856 %
|
||
|
||
||T1||/||T2|| : 9.1018
|
||
|
||
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 | | 0.980605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027242 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.028180 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027060 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.028147 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.029528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3849 % / 0.8518 %
|
||
|
||
||T1||/||T2|| : 8.9364
|
||
|
||
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 | | 0.964233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.023783 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.026614 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024638 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026446 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030406 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022242
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6805527547 18.5187824821
|
||
2 0.6900356948 18.7768264085
|
||
3 1.0202438537 27.7622474921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.150615334256116
|
||
@@ 8 2 -108.141132394159044
|
||
@@ 8 3 -107.810924235165857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9174 %
|
||
|
||
Double Excitation Contribution : 2.0826 %
|
||
|
||
||T1||/||T2|| : 6.8568
|
||
|
||
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 | | 0.650478 |
|
||
| 6 3 | 2 1 | 34 | | 0.252982 |
|
||
| 7 2 | 1 1 | 17 | | -0.650476 |
|
||
| 7 2 | 2 1 | 18 | | -0.252982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006376 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006473 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007308 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007160 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006672 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008724 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006488 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011079 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006672 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.005982 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006673 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006613 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.005822 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.007160 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006672 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006671 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008724 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006488 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006613 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.005822 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006377 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006473 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007308 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011079 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006672 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.005982 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006548 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006207 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006157 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013543 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011464 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006138 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011968 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.005827 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.006381 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013544 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011466 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006138 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007924 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008514 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011116 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011966 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.005826 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.012469 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007314 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.012463 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007310 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007770 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005853 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007768 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005852 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.005800 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006548 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006207 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006158 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006139 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011968 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011966 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.005826 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.006382 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013544 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011466 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007923 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013543 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011465 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008514 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011115 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006138 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.005828 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.012464 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007311 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005853 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012469 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007314 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007768 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005852 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007770 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.005800 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006376 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.007313 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006473 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012513 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006672 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008406 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020513 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010134 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012411 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.005932 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.016346 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013880 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007310 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010122 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012486 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006672 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006214 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015853 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.005976 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013906 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006676 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009779 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007348 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007236 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006213 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008908 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025303 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014053 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006376 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007313 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006473 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012412 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006672 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006214 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025302 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014054 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012514 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.016344 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013879 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007310 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010123 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012488 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006672 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008406 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015850 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.005976 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.013908 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006676 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009779 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007348 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007236 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006213 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008908 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020511 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010135 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.005933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
Printed all double excitations greater than 0.005773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6196 %
|
||
|
||
Double Excitation Contribution : 2.3804 %
|
||
|
||
||T1||/||T2|| : 6.4039
|
||
|
||
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 | | 0.657113 |
|
||
| 6 3 | 2 1 | 34 | | 0.233405 |
|
||
| 7 2 | 1 1 | 17 | | 0.657108 |
|
||
| 7 2 | 2 1 | 18 | | 0.233403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010061 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008796 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006798 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011872 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006245 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007613 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010061 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008796 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006798 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007613 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011872 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.006245 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006618 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006273 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006180 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009371 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009668 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012087 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015537 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013598 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011506 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.028939 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015983 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006899 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.018120 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014271 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009563 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009922 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.012650 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007271 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007725 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.009666 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006618 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006273 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006180 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012087 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015538 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013597 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011506 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.028939 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015983 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006899 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009371 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009668 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.018120 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.014271 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009563 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009922 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012650 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007271 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007725 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.009666 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006433 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007574 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006509 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013016 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.006704 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008525 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021722 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012248 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012476 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.007395 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.017314 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.014399 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007406 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010351 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.013058 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007143 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.016703 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006329 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014506 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006758 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010153 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007697 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007475 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006352 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009200 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.026280 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014397 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006433 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007574 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006509 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012476 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007144 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.026279 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014398 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.013016 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.017315 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014399 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007406 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010351 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013058 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006704 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008525 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016703 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006329 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.014506 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006758 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010154 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007697 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007475 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006352 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.009200 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021722 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.012248 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.006171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3408 %
|
||
|
||
Double Excitation Contribution : 3.6592 %
|
||
|
||
||T1||/||T2|| : 5.1311
|
||
|
||
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 | | 0.950089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.051808 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.050310 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.050310 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047947 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.051808 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.042130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.196307
|
||
|
||
Printed all double excitations greater than 0.038258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6488075306 17.6549509939
|
||
2 0.6807449341 18.5240119510
|
||
3 1.0070052715 27.4020073436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.182360558296622
|
||
@@ 8 2 -108.150423154801757
|
||
@@ 8 3 -107.824162817434683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1557 % / 0.4259 %
|
||
|
||
||T1||/||T2|| : 13.0746
|
||
|
||
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 | | 0.640534 |
|
||
| 6 3 | 2 1 | 34 | | 0.282723 |
|
||
| 7 2 | 1 1 | 17 | | 0.640527 |
|
||
| 7 2 | 2 1 | 18 | | 0.282719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003386 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003190 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003769 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003094 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004051 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003206 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003190 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003633 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003769 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003094 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003206 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003386 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008369 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004051 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007639 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003225 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003169 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006323 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005555 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004453 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004588 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.003511 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004070 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005255 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005184 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005824 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006056 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003960 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003496 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003206 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005556 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003238 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003728 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003169 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005184 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004452 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004588 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003511 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006323 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005555 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004069 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005255 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005556 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003238 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006056 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003960 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003496 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003206 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003728 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005824 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003471 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003398 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003121 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004689 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003449 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003193 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006112 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003658 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009503 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004798 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005801 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006830 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007386 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004706 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006491 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003540 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003447 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004866 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005305 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005786 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003288 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007249 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006512 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003242 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003224 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004511 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003302 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003405 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004255 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011768 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005848 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003471 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003398 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003121 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004689 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003449 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003193 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007639 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005801 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003288 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003225 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011767 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005848 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006112 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006830 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007386 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004706 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006490 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003540 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003447 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004866 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005306 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005786 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003658 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007250 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006512 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003242 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003224 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004510 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003302 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003405 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004255 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008368 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009502 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004798 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.003050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1931 % / 0.5648 %
|
||
|
||
||T1||/||T2|| : 11.4434
|
||
|
||
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 | | -0.654775 |
|
||
| 6 3 | 2 1 | 34 | | -0.254850 |
|
||
| 7 2 | 1 1 | 17 | | 0.654782 |
|
||
| 7 2 | 2 1 | 18 | | 0.254853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.003607 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003678 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004678 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003915 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004502 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004678 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004479 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003915 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003805 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003607 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003680 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008715 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004502 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008506 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003581 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004721 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004815 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.007835 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004720 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.004815 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.014267 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008049 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003689 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008571 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.009071 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005119 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007210 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.005120 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004985 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006183 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004955 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006350 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004048 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003554 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003885 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004953 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.007836 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004721 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004815 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.014267 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008049 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003689 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004721 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004815 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.009071 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007210 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004985 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003885 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004955 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006351 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004048 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003554 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004953 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006182 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003715 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003608 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004989 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003680 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006534 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003810 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010432 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005998 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006006 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003536 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007451 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008224 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004985 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006985 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003680 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003559 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005095 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005699 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006282 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003549 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007977 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006997 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003667 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004924 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003699 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003641 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004483 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012623 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006175 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003715 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.003608 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004989 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003679 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008506 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006006 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.003549 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003581 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.012622 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006175 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006534 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.007449 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.008221 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004985 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006984 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003680 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003560 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005096 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005699 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.006282 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003810 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007974 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006998 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003668 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004925 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003700 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003641 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004482 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008715 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.010432 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005999 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.003537 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199241
|
||
|
||
|
||
Printed all double excitations greater than 0.003482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 0.8137 %
|
||
|
||
||T1||/||T2|| : 9.5369
|
||
|
||
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 | | 0.906218 |
|
||
| 6 3 | 2 1 | 34 | | 0.236790 |
|
||
| 7 2 | 2 1 | 18 | | 0.236780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.024266 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.023395 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.023395 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.024266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020857
|
||
|
||
|
||
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 : -108.8311680889114257
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8327097859655481
|
||
Iter. 2: Coupled cluster CCSD energy : -108.8375237271465039
|
||
Iter. 3: Coupled cluster CCSD energy : -108.8375493372266760
|
||
Iter. 4: Coupled cluster CCSD energy : -108.8375900432994996
|
||
Iter. 5: Coupled cluster CCSD energy : -108.8375982822155521
|
||
Iter. 6: Coupled cluster CCSD energy : -108.8375994878385598
|
||
Iter. 7: Coupled cluster CCSD energy : -108.8375998013090111
|
||
Iter. 8: Coupled cluster CCSD energy : -108.8375998065844215
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.837599806584
|
||
Final 2-norm of the CC vector function: 2.19802809D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total RSTAR energy: -108.8311680889
|
||
|
||
Total CCSD energy: -108.8375998066
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6353559923 17.2889160169
|
||
2 0.6578111124 17.8999509169
|
||
3 0.7271428443 19.7865633114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.202243814273899
|
||
@@ 1 2 -108.179788694191132
|
||
@@ 1 3 -108.110456962297206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0819 %
|
||
|
||
Double Excitation Contribution : 4.9181 %
|
||
|
||
||T1||/||T2|| : 4.3969
|
||
|
||
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 | | 0.945954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.059336 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059174 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059381 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059174 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.195020
|
||
|
||
Printed all double excitations greater than 0.044353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3410 %
|
||
|
||
Double Excitation Contribution : 4.6590 %
|
||
|
||
||T1||/||T2|| : 4.5237
|
||
|
||
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 | | 0.284493 |
|
||
| 5 5 | 1 1 | 85 | | 0.897074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.073813 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.050096 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.049223 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.051455 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.049223 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.051455 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.195285
|
||
|
||
Printed all double excitations greater than 0.043169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7681 %
|
||
|
||
Double Excitation Contribution : 5.2319 %
|
||
|
||
||T1||/||T2|| : 4.2560
|
||
|
||
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 | | 0.888512 |
|
||
| 5 5 | 1 1 | 85 | | -0.326598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071977 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058202 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.056734 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058202 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.056734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.194698
|
||
|
||
Printed all double excitations greater than 0.045747
|
||
|
||
--------------------------
|
||
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 0.5718430028 15.5606396580
|
||
2 0.6400399097 17.4163718922
|
||
3 0.7185077794 19.5515912436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.265756803746427
|
||
@@ 1 2 -108.197559896897445
|
||
@@ 1 3 -108.119092027166744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 0.7245 %
|
||
|
||
||T1||/||T2|| : 9.9541
|
||
|
||
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 | | 0.855239 |
|
||
| 5 5 | 1 1 | 85 | | 0.466391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.021489 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022407 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.021489 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3115 % / 1.2162 %
|
||
|
||
||T1||/||T2|| : 8.0284
|
||
|
||
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 | | -0.431654 |
|
||
| 1 1 | 2 2 | 29 | | 0.468365 |
|
||
| 5 5 | 1 1 | 85 | | 0.749797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3862 % / 1.3292 %
|
||
|
||
||T1||/||T2|| : 7.5694
|
||
|
||
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 | | 0.199081 |
|
||
| 1 1 | 2 2 | 29 | | 0.861142 |
|
||
| 5 5 | 1 1 | 85 | | -0.420257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.029705 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028104 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.027770 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028104 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.027770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198277
|
||
|
||
|
||
Printed all double excitations greater than 0.026195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5954233691 16.2022940629
|
||
2 0.6367961863 17.3281056899
|
||
3 0.7751012595 21.0915781746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.242176437530745
|
||
@@ 2 2 -108.200803620246987
|
||
@@ 2 3 -108.062498547056478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3932 %
|
||
|
||
Double Excitation Contribution : 5.6068 %
|
||
|
||
||T1||/||T2|| : 4.1031
|
||
|
||
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 | | 0.937638 |
|
||
| 6 5 | 2 1 | 67 | | 0.218610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.062039 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059190 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.049086 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.095260 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.070251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194312
|
||
|
||
Printed all double excitations greater than 0.047358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1989 %
|
||
|
||
Double Excitation Contribution : 4.8011 %
|
||
|
||
||T1||/||T2|| : 4.4529
|
||
|
||
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 | | 0.966022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.045541 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057819 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057706 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.056990 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0677 %
|
||
|
||
Double Excitation Contribution : 3.9323 %
|
||
|
||
||T1||/||T2|| : 4.9427
|
||
|
||
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 | | 0.962949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058265 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043942 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042998 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.053211 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5080856433 13.8257136524
|
||
2 0.6253526020 17.0167099186
|
||
3 0.7647920881 20.8110513491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.329514163247765
|
||
@@ 2 2 -108.212247204625413
|
||
@@ 2 3 -108.072807718516913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4596
|
||
|
||
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 | | 0.918546 |
|
||
| 6 5 | 2 1 | 67 | | 0.362037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029911 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.028610 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 8.3476
|
||
|
||
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 | | 0.974197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028874 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028790 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029145 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2938 % / 0.9449 %
|
||
|
||
||T1||/||T2|| : 8.9292
|
||
|
||
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 | | 0.961913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022804 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022435 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5954233691 16.2022940629
|
||
2 0.6367961863 17.3281056899
|
||
3 0.7751012595 21.0915781746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.242176437530745
|
||
@@ 3 2 -108.200803620247299
|
||
@@ 3 3 -108.062498547056464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3932 %
|
||
|
||
Double Excitation Contribution : 5.6068 %
|
||
|
||
||T1||/||T2|| : 4.1031
|
||
|
||
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 | | 0.937638 |
|
||
| 7 5 | 2 1 | 67 | | 0.218610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.095260 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.070251 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.049086 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.062039 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194312
|
||
|
||
Printed all double excitations greater than 0.047358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1989 %
|
||
|
||
Double Excitation Contribution : 4.8011 %
|
||
|
||
||T1||/||T2|| : 4.4529
|
||
|
||
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 | | 0.966022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.045541 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.056990 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057646 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057819 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195140
|
||
|
||
Printed all double excitations greater than 0.043823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0677 %
|
||
|
||
Double Excitation Contribution : 3.9323 %
|
||
|
||
||T1||/||T2|| : 4.9427
|
||
|
||
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 | | 0.962949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043942 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058265 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042998 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.053211 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.196028
|
||
|
||
Printed all double excitations greater than 0.039660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5080856433 13.8257136524
|
||
2 0.6253526020 17.0167099186
|
||
3 0.7647920881 20.8110513491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.329514163247779
|
||
@@ 3 2 -108.212247204625669
|
||
@@ 3 3 -108.072807718516898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 9.4596
|
||
|
||
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 | | 0.918546 |
|
||
| 7 5 | 2 1 | 67 | | 0.362037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023754 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029911 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.028610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5852 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3017 % / 1.1130 %
|
||
|
||
||T1||/||T2|| : 8.3476
|
||
|
||
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 | | 0.974197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029145 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028545 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028874 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198580
|
||
|
||
|
||
Printed all double excitations greater than 0.023789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2938 % / 0.9449 %
|
||
|
||
||T1||/||T2|| : 8.9292
|
||
|
||
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 | | 0.961913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022804 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022435 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7975310705 21.7019243786
|
||
2 0.8015367519 21.8109245148
|
||
3 0.9923606067 27.0035057442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.040068736091342
|
||
@@ 4 2 -108.036063054668503
|
||
@@ 4 3 -107.845239199868502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2199 %
|
||
|
||
Double Excitation Contribution : 3.7801 %
|
||
|
||
||T1||/||T2|| : 5.0452
|
||
|
||
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 | | 0.689527 |
|
||
| 3 2 | 1 1 | 17 | | 0.689527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040315 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039393 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039393 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196183
|
||
|
||
Printed all double excitations greater than 0.038885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2215 %
|
||
|
||
Double Excitation Contribution : 3.7785 %
|
||
|
||
||T1||/||T2|| : 5.0464
|
||
|
||
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 | | -0.689855 |
|
||
| 3 2 | 1 1 | 17 | | 0.689855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.008892 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.008892 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013146 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.013248 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012622 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.012011 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.013146 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.013248 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.012011 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.017674 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.018257 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.028278 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.023852 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.013146 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.012011 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.013248 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012622 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013146 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.012011 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.013248 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.011547 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.011547 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.011547 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.011547 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.020839 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.012066 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.017674 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.028278 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.018257 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.023852 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.020839 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.012066 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009366 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.035000 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015352 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019013 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | -0.008942 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.035000 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011821 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020203 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009828 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.038675 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.017054 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009829 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | 8384 | 0.008240 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022857 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | -0.008949 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.032896 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.014289 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023997 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012999 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009828 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009366 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.035000 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011821 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020203 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.038675 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.017054 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009829 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.035000 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015352 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019013 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | 0.008942 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | 10064 | -0.008240 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022857 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | 0.008949 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.032896 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.014289 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023997 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012999 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.008317 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009497 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.027217 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.023984 |
|
||
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008713 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.008317 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009497 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.027217 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.023984 |
|
||
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008713 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010412 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | 0.008870 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010412 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | -0.008870 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.010298 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.010243 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.008771 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.010243 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.008771 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.010243 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.010298 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.010243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.196185
|
||
|
||
Printed all double excitations greater than 0.007775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0089 %
|
||
|
||
Double Excitation Contribution : 7.9911 %
|
||
|
||
||T1||/||T2|| : 3.3932
|
||
|
||
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 | | 0.956723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.069134 |
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.061829 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.124798 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.064211 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.064211 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.058889 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.056859 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.058889 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.056859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.191843
|
||
|
||
Printed all double excitations greater than 0.056537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7890048211 21.4699133292
|
||
2 0.8025577300 21.8387067430
|
||
3 0.9827727462 26.7426067889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.048594985531665
|
||
@@ 4 2 -108.035042076535234
|
||
@@ 4 3 -107.854827060347134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 0.8760 %
|
||
|
||
||T1||/||T2|| : 9.3443
|
||
|
||
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 | | 0.697053 |
|
||
| 3 2 | 1 1 | 17 | | 0.697053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005611 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005976 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006663 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006629 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005910 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004456 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008442 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004361 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008915 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012936 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011199 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006663 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005910 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006629 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005611 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005976 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005956 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006732 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005956 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007719 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010590 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005756 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004919 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004456 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008442 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012936 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004361 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008915 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011199 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007719 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010590 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004919 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005756 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006266 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004781 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016356 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007998 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009592 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004725 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014977 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005818 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009385 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009967 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013180 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020077 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007980 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008535 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005039 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009373 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011653 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004559 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012311 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016826 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005481 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007429 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008281 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012149 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006553 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006266 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004781 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014977 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005818 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009967 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005153 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013180 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020077 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007980 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008535 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005039 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016356 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007998 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009592 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004725 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009373 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011653 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004559 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012311 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016826 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005481 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007429 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008281 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012149 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006553 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009385 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004677 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.013416 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011742 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004677 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013416 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.011742 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005036 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004350 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005036 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004350 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004796 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005600 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005281 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004796 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005600 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198864
|
||
|
||
|
||
Printed all double excitations greater than 0.004256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2658 % / 0.9519 %
|
||
|
||
||T1||/||T2|| : 9.0066
|
||
|
||
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 | | -0.699062 |
|
||
| 3 2 | 1 1 | 17 | | 0.699062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005945 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004531 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004531 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005785 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006145 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005785 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006145 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004913 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009014 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004534 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009273 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013903 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012038 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005785 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006145 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005785 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006145 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.004846 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005623 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.004981 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005623 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008266 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011065 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006076 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004953 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004913 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009014 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013903 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004534 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009273 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.012038 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008266 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011065 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004953 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006076 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006375 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004775 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018990 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008169 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009832 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004776 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016269 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005335 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005653 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010555 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010080 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005051 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013076 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020286 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007767 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008436 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005051 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009359 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011645 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004567 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012191 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016883 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005437 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007443 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008220 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012211 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006613 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005051 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006375 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004775 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.016269 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005653 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010080 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005335 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013076 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020286 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007767 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008436 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005051 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018990 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008169 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009832 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004776 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009359 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011645 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.004567 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012191 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016883 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005437 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007443 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008220 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012211 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006613 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010555 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004603 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.013341 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012050 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004603 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013341 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012050 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005050 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004485 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005050 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004485 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005549 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005944 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006688 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.005549 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.005944 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.006688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.004414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 1.1548 %
|
||
|
||
||T1||/||T2|| : 8.3577
|
||
|
||
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 | | 0.985755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024192 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029899 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.029274 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029899 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.029274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198584
|
||
|
||
|
||
Printed all double excitations greater than 0.023761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6147286889 16.7276185392
|
||
2 0.6455397027 17.5660288722
|
||
3 0.7427091107 20.2101429681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.222871117660432
|
||
@@ 5 2 -108.192060103912695
|
||
@@ 5 3 -108.094890695861224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2875 %
|
||
|
||
Double Excitation Contribution : 4.7125 %
|
||
|
||
||T1||/||T2|| : 4.4967
|
||
|
||
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 | | 0.567314 |
|
||
| 5 1 | 1 2 | 29 | | 0.746324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061107 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.069678 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.057936 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.062913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
Printed all single excitations greater than 0.195231
|
||
|
||
Printed all double excitations greater than 0.043417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3098 %
|
||
|
||
Double Excitation Contribution : 5.6902 %
|
||
|
||
||T1||/||T2|| : 4.0711
|
||
|
||
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 | | 0.730367 |
|
||
| 1 5 | 2 1 | 90 | | -0.257511 |
|
||
| 5 1 | 1 2 | 29 | | -0.562096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.053883 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.052144 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.052144 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.053883 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.076597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194226
|
||
|
||
Printed all double excitations greater than 0.047708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6863 %
|
||
|
||
Double Excitation Contribution : 5.3137 %
|
||
|
||
||T1||/||T2|| : 4.2213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.920213 |
|
||
| 5 1 | 1 2 | 29 | | -0.207029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.058485 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060886 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060886 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.058485 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.067861 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.049413 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.194614
|
||
|
||
Printed all double excitations greater than 0.046103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5742282131 15.6255445305
|
||
2 0.6126099005 16.6699633729
|
||
3 0.6415808074 17.4583018531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.263371593498789
|
||
@@ 5 2 -108.224989906098500
|
||
@@ 5 3 -108.196018999139440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1721 % / 0.6867 %
|
||
|
||
||T1||/||T2|| : 10.7445
|
||
|
||
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 | | 0.648451 |
|
||
| 5 1 | 1 2 | 29 | | 0.642031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004281 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.010119 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007925 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006926 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009366 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008811 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004512 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005851 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007505 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005325 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014279 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004013 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012253 |
|
||
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003853 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.012978 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008345 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.012978 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008345 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004514 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007260 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005164 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011334 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.015018 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005958 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004204 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004764 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.005965 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006310 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.015999 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005811 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004586 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008139 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012548 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004764 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008139 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012548 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.005965 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006310 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.015999 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005811 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004586 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011334 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.015018 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005958 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004204 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011732 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.007845 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011732 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.007845 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.007429 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005476 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009100 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003868 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.005982 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007009 |
|
||
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003717 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005075 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004310 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.008200 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009597 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004051 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006201 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004074 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006208 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004466 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010762 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.008308 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005950 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009331 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006467 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.008325 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.012061 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004382 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006988 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004417 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007197 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.004849 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004818 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007602 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004417 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010762 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.008308 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004466 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.012061 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004382 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.006988 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005950 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009331 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006467 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.008325 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007197 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.004849 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004417 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004818 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007602 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9159
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.003707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.5831 %
|
||
|
||
||T1||/||T2|| : 11.3872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.337060 |
|
||
| 6 2 | 1 1 | 57 | | -0.585833 |
|
||
| 6 2 | 2 1 | 58 | | -0.277689 |
|
||
| 7 3 | 1 1 | 73 | | -0.585833 |
|
||
| 7 3 | 2 1 | 74 | | -0.277689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.006229 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004266 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004458 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005379 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004440 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009470 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006882 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.004752 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004752 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004283 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010133 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007330 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007630 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006085 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.014694 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006298 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004291 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005757 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003737 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004930 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007544 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005355 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005599 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004801 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004912 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004349 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003737 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004930 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007544 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005355 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005599 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004801 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.004912 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004349 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006858 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007630 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006993 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006085 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003525 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004392 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010133 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007330 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.014694 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.006298 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004291 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005757 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.003580 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003522 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.003503 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003983 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006741 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.006740 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.005609 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006601 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005792 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006601 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005791 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003983 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004660 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004060 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005761 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006446 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006046 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.005609 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010133 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006832 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009671 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007336 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004650 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005111 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005942 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004992 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006712 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004930 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003981 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004554 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003747 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006711 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004929 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004556 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003748 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.004987 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006601 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005791 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003983 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006446 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006741 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006046 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.005609 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003983 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004660 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006601 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005792 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004060 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005761 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.006740 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.005609 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006711 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004929 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003748 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004556 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.007336 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004650 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.004988 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005111 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005942 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004992 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006712 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004930 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003981 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004554 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003747 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010133 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006832 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009671 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006858 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006993 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004392 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3369 % / 1.3409 %
|
||
|
||
||T1||/||T2|| : 7.6553
|
||
|
||
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 | | 0.712952 |
|
||
| 1 5 | 2 1 | 90 | | -0.309492 |
|
||
| 5 1 | 1 2 | 29 | | -0.592708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.026129 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028634 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028634 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.026129 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5402749251 14.7016285668
|
||
2 0.6570188850 17.8783933125
|
||
3 0.8077030871 21.9787190319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.297324881449697
|
||
@@ 6 2 -108.180580921601546
|
||
@@ 6 3 -108.029896719437517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0490 %
|
||
|
||
Double Excitation Contribution : 4.9510 %
|
||
|
||
||T1||/||T2|| : 4.3815
|
||
|
||
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 | | 0.922682 |
|
||
| 6 1 | 2 2 | 18 | | 0.281866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084718 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.045953 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.054658 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064470 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.053180 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194986
|
||
|
||
Printed all double excitations greater than 0.044502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1133 %
|
||
|
||
Double Excitation Contribution : 4.8867 %
|
||
|
||
||T1||/||T2|| : 4.4118
|
||
|
||
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 | | 0.961819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.058520 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.058438 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.058897 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.059424 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.052224 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.063522 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.046974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195052
|
||
|
||
Printed all double excitations greater than 0.044212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8096 %
|
||
|
||
Double Excitation Contribution : 4.1904 %
|
||
|
||
||T1||/||T2|| : 4.7816
|
||
|
||
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 | | 0.968796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.044817 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064029 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.045079 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053473 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4898647509 13.3298979470
|
||
2 0.6507208372 17.7070147137
|
||
3 0.8007772971 21.7902586990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.347735055710046
|
||
@@ 6 2 -108.186878969414593
|
||
@@ 6 3 -108.036822509448811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2151 % / 0.8641 %
|
||
|
||
||T1||/||T2|| : 9.5743
|
||
|
||
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 | | 0.919707 |
|
||
| 6 1 | 2 2 | 18 | | 0.362963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.029019 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022661 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027859 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.021054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 1.1906 %
|
||
|
||
||T1||/||T2|| : 8.3539
|
||
|
||
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 | | 0.977887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029539 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.030194 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029696 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029875 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.036759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3155 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.6399
|
||
|
||
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 | | 0.966011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023668 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024857 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.027519 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5402749251 14.7016285668
|
||
2 0.6570188850 17.8783933125
|
||
3 0.8077030871 21.9787190319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.297324881449683
|
||
@@ 7 2 -108.180580921601830
|
||
@@ 7 3 -108.029896719437502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0490 %
|
||
|
||
Double Excitation Contribution : 4.9510 %
|
||
|
||
||T1||/||T2|| : 4.3815
|
||
|
||
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 | | 0.922682 |
|
||
| 7 1 | 2 2 | 18 | | 0.281866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.054658 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084718 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.045953 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.048730 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.053180 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194986
|
||
|
||
Printed all double excitations greater than 0.044502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1133 %
|
||
|
||
Double Excitation Contribution : 4.8867 %
|
||
|
||
||T1||/||T2|| : 4.4118
|
||
|
||
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 | | 0.961819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.058897 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.052224 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.059424 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.058520 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.058438 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.063522 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.046974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195052
|
||
|
||
Printed all double excitations greater than 0.044212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8096 %
|
||
|
||
Double Excitation Contribution : 4.1904 %
|
||
|
||
||T1||/||T2|| : 4.7816
|
||
|
||
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 | | 0.968796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053473 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.045079 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.044817 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052638 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4898647509 13.3298979470
|
||
2 0.6507208372 17.7070147136
|
||
3 0.8007772971 21.7902586990
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.347735055710046
|
||
@@ 7 2 -108.186878969414877
|
||
@@ 7 3 -108.036822509448754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2151 % / 0.8641 %
|
||
|
||
||T1||/||T2|| : 9.5743
|
||
|
||
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 | | 0.919707 |
|
||
| 7 1 | 2 2 | 18 | | 0.362963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.029019 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.021054 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027859 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198918
|
||
|
||
|
||
Printed all double excitations greater than 0.020776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2220 % / 1.1906 %
|
||
|
||
||T1||/||T2|| : 8.3539
|
||
|
||
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 | | 0.977887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029696 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029875 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029539 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.030194 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.036759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198582
|
||
|
||
|
||
Printed all double excitations greater than 0.023771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3155 % / 1.0064 %
|
||
|
||
||T1||/||T2|| : 8.6399
|
||
|
||
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 | | 0.966011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024857 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.027519 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026382 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6763480370 18.4043662947
|
||
2 0.6829685450 18.5845194805
|
||
3 1.0143855691 27.6028354575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.161251769576097
|
||
@@ 8 2 -108.154631261613872
|
||
@@ 8 3 -107.823214237495279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4143 %
|
||
|
||
Double Excitation Contribution : 2.5857 %
|
||
|
||
||T1||/||T2|| : 6.1380
|
||
|
||
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 | | 0.647133 |
|
||
| 6 3 | 2 1 | 34 | | 0.256432 |
|
||
| 7 2 | 1 1 | 17 | | -0.647133 |
|
||
| 7 2 | 2 1 | 18 | | -0.256432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007774 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008147 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011111 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008811 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009261 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006729 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011649 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008811 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006652 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009369 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007091 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006505 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008811 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009369 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007091 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009261 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006729 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006505 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007774 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008147 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011111 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011649 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008811 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006652 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006739 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006673 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014411 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012922 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007757 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015643 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009118 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011016 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014411 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012923 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007757 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.011309 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008585 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013553 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015642 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009117 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015059 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009781 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015055 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009778 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009761 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007150 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009757 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007147 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008093 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007132 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006739 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006673 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007757 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015643 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015642 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009117 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011016 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014411 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012923 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.011309 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014411 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012922 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008585 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013553 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007757 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009118 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015055 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009778 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007150 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015059 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009781 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009757 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007147 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009761 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008093 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007132 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007774 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008147 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010503 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008811 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010354 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.016960 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010329 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010095 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.015688 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014583 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011112 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.011132 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012710 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008811 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007217 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.016359 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.015242 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009371 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009890 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006581 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007314 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006726 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010137 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007088 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.023589 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015712 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007774 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008147 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010095 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008811 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007217 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023589 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015712 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010503 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.015688 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014583 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011112 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.011132 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012710 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008811 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010354 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016359 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.015242 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009371 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009890 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006581 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007314 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006726 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010137 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007088 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.016960 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197397
|
||
|
||
Printed all double excitations greater than 0.006432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4884 %
|
||
|
||
Double Excitation Contribution : 3.5116 %
|
||
|
||
||T1||/||T2|| : 5.2418
|
||
|
||
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 | | 0.651135 |
|
||
| 6 3 | 2 1 | 34 | | 0.237825 |
|
||
| 7 2 | 1 1 | 17 | | 0.651135 |
|
||
| 7 2 | 2 1 | 18 | | 0.237825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.050449 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.050449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196457
|
||
|
||
Printed all double excitations greater than 0.037479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6557 %
|
||
|
||
Double Excitation Contribution : 5.3443 %
|
||
|
||
||T1||/||T2|| : 4.2085
|
||
|
||
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 | | 0.943769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.058107 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.056127 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.056127 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.049994 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.058107 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.053614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.194582
|
||
|
||
Printed all double excitations greater than 0.046235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6439878867 17.5238018105
|
||
2 0.6726421692 18.3035245019
|
||
3 0.9984447738 27.1690643531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.193611919924436
|
||
@@ 8 2 -108.164957637387005
|
||
@@ 8 3 -107.839155032755087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.5435 %
|
||
|
||
||T1||/||T2|| : 12.0731
|
||
|
||
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 | | 0.638379 |
|
||
| 6 3 | 2 1 | 34 | | 0.286702 |
|
||
| 7 2 | 1 1 | 17 | | 0.638379 |
|
||
| 7 2 | 2 1 | 18 | | 0.286702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003843 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003565 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003936 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003394 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003401 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003843 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003565 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003394 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006602 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.003936 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006446 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003334 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007138 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006464 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004135 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003484 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003411 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004215 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004381 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005105 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005473 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004439 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006627 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007398 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004439 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005065 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004599 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004500 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005744 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005464 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004353 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003326 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004066 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007069 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004613 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004758 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003605 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003687 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003306 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003334 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007398 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004439 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004215 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004381 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005105 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005473 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007138 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006464 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004439 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006627 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004135 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003484 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003411 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007069 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004613 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003605 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005744 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005464 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004353 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003326 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004066 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004758 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005065 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004599 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004500 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003687 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003306 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003315 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003968 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004158 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004041 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005575 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004404 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008095 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004962 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004847 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006189 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007100 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004190 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006890 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005487 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005373 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005019 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005921 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004460 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007533 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007199 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004714 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004837 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003515 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004911 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003519 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011597 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006497 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003315 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003968 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004158 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004041 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006446 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004847 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004460 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011597 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006497 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005575 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006189 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007100 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004190 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006890 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005487 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005373 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005019 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005921 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004404 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007533 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007199 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004714 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004837 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003515 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004911 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003519 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006602 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008095 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004962 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.8897 %
|
||
|
||
||T1||/||T2|| : 9.6623
|
||
|
||
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 | | -0.651084 |
|
||
| 6 3 | 2 1 | 34 | | -0.261018 |
|
||
| 7 2 | 1 1 | 17 | | 0.651084 |
|
||
| 7 2 | 2 1 | 18 | | 0.261018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025757 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 1.9122 %
|
||
|
||
||T1||/||T2|| : 6.7922
|
||
|
||
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 | | 0.937936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.030617 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.030617 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.030401 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.047355 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.030400 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.047355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
|
||
Printed all single excitations greater than 0.197867
|
||
|
||
|
||
Printed all double excitations greater than 0.029132
|
||
|
||
|
||
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 : -108.8375998065844215
|
||
Iter. 1: Coupled cluster CC3 energy : -108.8495015314991434
|
||
Iter. 2: Coupled cluster CC3 energy : -108.8494612369548946
|
||
Iter. 3: Coupled cluster CC3 energy : -108.8496892041861486
|
||
Iter. 4: Coupled cluster CC3 energy : -108.8496899172126859
|
||
Iter. 5: Coupled cluster CC3 energy : -108.8496888458385854
|
||
Iter. 6: Coupled cluster CC3 energy : -108.8496889889993327
|
||
Iter. 7: Coupled cluster CC3 energy : -108.8496890655584508
|
||
Iter. 8: Coupled cluster CC3 energy : -108.8496890653684659
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.849689065368
|
||
Final 2-norm of the CC vector function: 6.89359022D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total RSTAR energy: -108.8375998066
|
||
|
||
Total CC3 energy: -108.8496890654
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.727143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6322365104 17.2040305961
|
||
2 0.6563643550 17.8605826466
|
||
3 0.7243551999 19.7107076492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.217452554966101
|
||
@@ 1 2 -108.193324710332107
|
||
@@ 1 3 -108.125333865459012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6526 %
|
||
|
||
Double Excitation Contribution : 6.3474 %
|
||
|
||
||T1||/||T2|| : 3.8411
|
||
|
||
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 | | 0.939321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.193548
|
||
|
||
Printed all double excitations greater than 0.050388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2040 %
|
||
|
||
Double Excitation Contribution : 5.7960 %
|
||
|
||
||T1||/||T2|| : 4.0315
|
||
|
||
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 | | 0.288585 |
|
||
| 5 5 | 1 1 | 85 | | 0.892587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085178 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059115 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059115 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.194117
|
||
|
||
Printed all double excitations greater than 0.048150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2059 %
|
||
|
||
Double Excitation Contribution : 6.7941 %
|
||
|
||
||T1||/||T2|| : 3.7039
|
||
|
||
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 | | 0.881309 |
|
||
| 5 5 | 1 1 | 85 | | -0.325358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086785 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063443 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193086
|
||
|
||
Printed all double excitations greater than 0.052131
|
||
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= 0.724355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632233 17.203928
|
||
2 0.656362 17.860523
|
||
3 0.724353 19.710642
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.125336261072363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6525 %
|
||
|
||
Double Excitation Contribution : 6.3475 %
|
||
|
||
||T1||/||T2|| : 3.8411
|
||
|
||
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 | | 0.939321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.193548
|
||
|
||
Printed all double excitations greater than 0.050388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2040 %
|
||
|
||
Double Excitation Contribution : 5.7960 %
|
||
|
||
||T1||/||T2|| : 4.0315
|
||
|
||
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 | | 0.288569 |
|
||
| 5 5 | 1 1 | 85 | | 0.892586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085180 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059114 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059114 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.194118
|
||
|
||
Printed all double excitations greater than 0.048150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2059 %
|
||
|
||
Double Excitation Contribution : 6.7941 %
|
||
|
||
||T1||/||T2|| : 3.7039
|
||
|
||
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 | | 0.881314 |
|
||
| 5 5 | 1 1 | 85 | | -0.325345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086786 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063444 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193086
|
||
|
||
Printed all double excitations greater than 0.052131
|
||
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= 0.656362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632264 17.204767
|
||
2 0.656370 17.860742
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.193318872420576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6901 %
|
||
|
||
Double Excitation Contribution : 6.3099 %
|
||
|
||
||T1||/||T2|| : 3.8533
|
||
|
||
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 | | 0.939581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072599 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069845 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066596 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069845 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193587
|
||
|
||
Printed all double excitations greater than 0.050239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2338 %
|
||
|
||
Double Excitation Contribution : 5.7662 %
|
||
|
||
||T1||/||T2|| : 4.0426
|
||
|
||
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 | | 0.288538 |
|
||
| 5 5 | 1 1 | 85 | | 0.892756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.084815 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057384 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.058875 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058331 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.058875 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058331 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.194148
|
||
|
||
Printed all double excitations greater than 0.048026
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.632264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632274 17.205039
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.217415503513323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7022 %
|
||
|
||
Double Excitation Contribution : 6.2978 %
|
||
|
||
||T1||/||T2|| : 3.8573
|
||
|
||
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 | | 0.939645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072462 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069756 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066547 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069756 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193600
|
||
|
||
Printed all double excitations greater than 0.050191
|
||
|
||
--------------------------
|
||
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= 0.718508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5702278166 15.5166882039
|
||
2 0.6386905746 17.3796546178
|
||
3 0.7160230064 19.4839771295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.279461248797247
|
||
@@ 1 2 -108.210998490730063
|
||
@@ 1 3 -108.133666059000333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3582 % / 0.8892 %
|
||
|
||
||T1||/||T2|| : 8.8978
|
||
|
||
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 | | 0.857968 |
|
||
| 5 5 | 1 1 | 85 | | 0.459275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4077 % / 1.5762 %
|
||
|
||
||T1||/||T2|| : 7.0289
|
||
|
||
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 | | -0.415132 |
|
||
| 1 1 | 2 2 | 29 | | 0.466356 |
|
||
| 5 5 | 1 1 | 85 | | 0.757289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5144 % / 1.7598 %
|
||
|
||
||T1||/||T2|| : 6.5552
|
||
|
||
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 | | 0.860647 |
|
||
| 5 5 | 1 1 | 85 | | -0.417591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033150 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031171 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033150 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.197713
|
||
|
||
|
||
Printed all double excitations greater than 0.030161
|
||
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= 0.716023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570224 15.516597
|
||
2 0.638684 17.379463
|
||
3 0.716015 19.483756
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.133674202469649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3582 % / 0.8892 %
|
||
|
||
||T1||/||T2|| : 8.8977
|
||
|
||
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 | | 0.857978 |
|
||
| 5 5 | 1 1 | 85 | | 0.459258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4077 % / 1.5762 %
|
||
|
||
||T1||/||T2|| : 7.0288
|
||
|
||
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 | | -0.415120 |
|
||
| 1 1 | 2 2 | 29 | | 0.466335 |
|
||
| 5 5 | 1 1 | 85 | | 0.757309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198006
|
||
|
||
|
||
Printed all double excitations greater than 0.028171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5144 % / 1.7598 %
|
||
|
||
||T1||/||T2|| : 6.5553
|
||
|
||
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 | | 0.860660 |
|
||
| 5 5 | 1 1 | 85 | | -0.417568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033151 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031172 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033151 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.197713
|
||
|
||
|
||
Printed all double excitations greater than 0.030161
|
||
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= 0.638684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570236 15.516918
|
||
2 0.638691 17.379679
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.210997582181676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3558 % / 0.8854 %
|
||
|
||
||T1||/||T2|| : 8.9201
|
||
|
||
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 | | 0.857983 |
|
||
| 5 5 | 1 1 | 85 | | 0.459322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024936 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024905 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024936 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4049 % / 1.5659 %
|
||
|
||
||T1||/||T2|| : 7.0528
|
||
|
||
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 | | -0.415435 |
|
||
| 1 1 | 2 2 | 29 | | 0.466291 |
|
||
| 5 5 | 1 1 | 85 | | 0.757256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198019
|
||
|
||
|
||
Printed all double excitations greater than 0.028077
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.570236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570247 15.517213
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.279441950166714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3539 % / 0.8821 %
|
||
|
||
||T1||/||T2|| : 8.9388
|
||
|
||
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 | | 0.858027 |
|
||
| 5 5 | 1 1 | 85 | | 0.459297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024867 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024867 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024867 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.775101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5940426002 16.1647214317
|
||
2 0.6345825221 17.2678688230
|
||
3 0.7696746230 20.9439118835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.255646465149098
|
||
@@ 2 2 -108.215106543223811
|
||
@@ 2 3 -108.080014442355292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9105 %
|
||
|
||
Double Excitation Contribution : 7.0895 %
|
||
|
||
||T1||/||T2|| : 3.6201
|
||
|
||
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 | | 0.929635 |
|
||
| 6 5 | 2 1 | 67 | | 0.217628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074317 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192780
|
||
|
||
Printed all double excitations greater than 0.053252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8519 %
|
||
|
||
Double Excitation Contribution : 6.1481 %
|
||
|
||
||T1||/||T2|| : 3.9071
|
||
|
||
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 | | 0.958974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053919 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068043 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064662 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066569 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193754
|
||
|
||
Printed all double excitations greater than 0.049591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9941 %
|
||
|
||
Double Excitation Contribution : 5.0059 %
|
||
|
||
||T1||/||T2|| : 4.3562
|
||
|
||
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 | | 0.958100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044748
|
||
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= 0.769675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594043 16.164741
|
||
2 0.634584 17.267918
|
||
3 0.769678 20.943997
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.080011326804922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9105 %
|
||
|
||
Double Excitation Contribution : 7.0895 %
|
||
|
||
||T1||/||T2|| : 3.6201
|
||
|
||
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 | | 0.929635 |
|
||
| 6 5 | 2 1 | 67 | | 0.217629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074318 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192780
|
||
|
||
Printed all double excitations greater than 0.053252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8546 %
|
||
|
||
Double Excitation Contribution : 6.1454 %
|
||
|
||
||T1||/||T2|| : 3.9080
|
||
|
||
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 | | 0.958987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053903 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068027 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064651 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066555 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193757
|
||
|
||
Printed all double excitations greater than 0.049580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9941 %
|
||
|
||
Double Excitation Contribution : 5.0059 %
|
||
|
||
||T1||/||T2|| : 4.3562
|
||
|
||
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 | | 0.958099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044748
|
||
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= 0.634584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594120 16.166824
|
||
2 0.634616 17.268785
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.215072890118861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9747 %
|
||
|
||
Double Excitation Contribution : 7.0253 %
|
||
|
||
||T1||/||T2|| : 3.6379
|
||
|
||
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 | | 0.929991 |
|
||
| 6 5 | 2 1 | 67 | | 0.217522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073765 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066998 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056270 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111981 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192847
|
||
|
||
Printed all double excitations greater than 0.053011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9210 %
|
||
|
||
Double Excitation Contribution : 6.0790 %
|
||
|
||
||T1||/||T2|| : 3.9307
|
||
|
||
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 | | 0.959298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053422 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.067563 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064398 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066129 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193826
|
||
|
||
Printed all double excitations greater than 0.049311
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.594120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594141 16.167404
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.255547879033301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9922 %
|
||
|
||
Double Excitation Contribution : 7.0078 %
|
||
|
||
||T1||/||T2|| : 3.6428
|
||
|
||
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 | | 0.930093 |
|
||
| 6 5 | 2 1 | 67 | | 0.217481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073622 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066921 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056205 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111779 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.764792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5079817500 13.8228865707
|
||
2 0.6238224237 16.9750716488
|
||
3 0.7601137618 20.6837476155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.341707315374194
|
||
@@ 2 2 -108.225866641716124
|
||
@@ 2 3 -108.089575303571209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5259
|
||
|
||
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 | | 0.917097 |
|
||
| 6 5 | 2 1 | 67 | | 0.362856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
|
||
|
||
||T1||/||T2|| : 7.3601
|
||
|
||
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 | | 0.972116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
|
||
|
||
||T1||/||T2|| : 7.8378
|
||
|
||
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 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025312
|
||
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= 0.760114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507977 13.822766
|
||
2 0.623811 16.974764
|
||
3 0.760109 20.683618
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.089580063289205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5259
|
||
|
||
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 | | 0.917097 |
|
||
| 6 5 | 2 1 | 67 | | 0.362856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
|
||
|
||
||T1||/||T2|| : 7.3601
|
||
|
||
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 | | 0.972117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
|
||
|
||
||T1||/||T2|| : 7.8378
|
||
|
||
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 | | 0.961168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025312
|
||
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= 0.623811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508041 13.824491
|
||
2 0.623828 16.975228
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.225860888904734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.1185 %
|
||
|
||
||T1||/||T2|| : 8.5590
|
||
|
||
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 | | 0.917197 |
|
||
| 6 5 | 2 1 | 67 | | 0.362702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035283 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032322 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3881 % / 1.4049 %
|
||
|
||
||T1||/||T2|| : 7.4008
|
||
|
||
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 | | 0.972213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027312 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033634 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032068 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033764 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026781
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508085 13.825705
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.341603753171668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 1.1121 %
|
||
|
||
||T1||/||T2|| : 8.5836
|
||
|
||
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 | | 0.917281 |
|
||
| 6 5 | 2 1 | 67 | | 0.362585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035118 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032231 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.775101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5940426002 16.1647214317
|
||
2 0.6345825221 17.2678688230
|
||
3 0.7696746230 20.9439118835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.255646465149084
|
||
@@ 3 2 -108.215106543223953
|
||
@@ 3 3 -108.080014442355306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9105 %
|
||
|
||
Double Excitation Contribution : 7.0895 %
|
||
|
||
||T1||/||T2|| : 3.6201
|
||
|
||
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 | | 0.929635 |
|
||
| 7 5 | 2 1 | 67 | | 0.217628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079439 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074317 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192780
|
||
|
||
Printed all double excitations greater than 0.053252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8519 %
|
||
|
||
Double Excitation Contribution : 6.1481 %
|
||
|
||
||T1||/||T2|| : 3.9071
|
||
|
||
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 | | 0.958974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053919 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066569 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064236 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068043 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193754
|
||
|
||
Printed all double excitations greater than 0.049591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9941 %
|
||
|
||
Double Excitation Contribution : 5.0059 %
|
||
|
||
||T1||/||T2|| : 4.3562
|
||
|
||
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 | | 0.958100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044748
|
||
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= 0.769675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594043 16.164741
|
||
2 0.634584 17.267918
|
||
3 0.769678 20.943997
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.080011326804922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9105 %
|
||
|
||
Double Excitation Contribution : 7.0895 %
|
||
|
||
||T1||/||T2|| : 3.6201
|
||
|
||
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 | | 0.929635 |
|
||
| 7 5 | 2 1 | 67 | | 0.217629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079440 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074318 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192780
|
||
|
||
Printed all double excitations greater than 0.053252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8546 %
|
||
|
||
Double Excitation Contribution : 6.1454 %
|
||
|
||
||T1||/||T2|| : 3.9080
|
||
|
||
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 | | 0.958987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053903 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066555 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064226 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068027 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.193757
|
||
|
||
Printed all double excitations greater than 0.049580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9941 %
|
||
|
||
Double Excitation Contribution : 5.0059 %
|
||
|
||
||T1||/||T2|| : 4.3562
|
||
|
||
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 | | 0.958099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194930
|
||
|
||
Printed all double excitations greater than 0.044748
|
||
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= 0.634584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594120 16.166824
|
||
2 0.634616 17.268785
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.215072890119004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9747 %
|
||
|
||
Double Excitation Contribution : 7.0253 %
|
||
|
||
||T1||/||T2|| : 3.6379
|
||
|
||
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 | | 0.929991 |
|
||
| 7 5 | 2 1 | 67 | | 0.217522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111981 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079135 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056270 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073765 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192847
|
||
|
||
Printed all double excitations greater than 0.053011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9210 %
|
||
|
||
Double Excitation Contribution : 6.0790 %
|
||
|
||
||T1||/||T2|| : 3.9307
|
||
|
||
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 | | 0.959298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053422 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066129 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063987 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.067563 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193826
|
||
|
||
Printed all double excitations greater than 0.049311
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.594120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594141 16.167404
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.255547879033301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9922 %
|
||
|
||
Double Excitation Contribution : 7.0078 %
|
||
|
||
||T1||/||T2|| : 3.6428
|
||
|
||
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 | | 0.930093 |
|
||
| 7 5 | 2 1 | 67 | | 0.217481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111779 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079049 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056205 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073622 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.192865
|
||
|
||
Printed all double excitations greater than 0.052945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.764792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5079817500 13.8228865707
|
||
2 0.6238224237 16.9750716488
|
||
3 0.7601137618 20.6837476155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.341707315374194
|
||
@@ 3 2 -108.225866641716266
|
||
@@ 3 3 -108.089575303571209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5259
|
||
|
||
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 | | 0.917097 |
|
||
| 7 5 | 2 1 | 67 | | 0.362856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
|
||
|
||
||T1||/||T2|| : 7.3601
|
||
|
||
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 | | 0.972116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
|
||
|
||
||T1||/||T2|| : 7.8378
|
||
|
||
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 | | 0.961167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025312
|
||
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= 0.760114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507977 13.822766
|
||
2 0.623811 16.974764
|
||
3 0.760109 20.683618
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.089580063289205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
|
||
|
||
||T1||/||T2|| : 8.5259
|
||
|
||
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 | | 0.917097 |
|
||
| 7 5 | 2 1 | 67 | | 0.362856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
|
||
|
||
||T1||/||T2|| : 7.3601
|
||
|
||
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 | | 0.972117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198179
|
||
|
||
|
||
Printed all double excitations greater than 0.026926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
|
||
|
||
||T1||/||T2|| : 7.8378
|
||
|
||
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 | | 0.961168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025312
|
||
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= 0.623811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508041 13.824491
|
||
2 0.623828 16.975228
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.225860888904890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.1185 %
|
||
|
||
||T1||/||T2|| : 8.5590
|
||
|
||
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 | | 0.917197 |
|
||
| 7 5 | 2 1 | 67 | | 0.362702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026170 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035283 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3881 % / 1.4049 %
|
||
|
||
||T1||/||T2|| : 7.4008
|
||
|
||
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 | | 0.972213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027312 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033764 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031660 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033634 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198199
|
||
|
||
|
||
Printed all double excitations greater than 0.026781
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508085 13.825705
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.341603753171668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 1.1121 %
|
||
|
||
||T1||/||T2|| : 8.5836
|
||
|
||
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 | | 0.917281 |
|
||
| 7 5 | 2 1 | 67 | | 0.362585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026104 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035118 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.992361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7924682047 21.5641567935
|
||
2 0.7963961091 21.6710405083
|
||
3 0.9803022282 26.6753805747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.057220860624454
|
||
@@ 4 2 -108.053292956259440
|
||
@@ 4 3 -107.869386837122718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1591 %
|
||
|
||
Double Excitation Contribution : 4.8409 %
|
||
|
||
||T1||/||T2|| : 4.4337
|
||
|
||
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 | | 0.685781 |
|
||
| 3 2 | 1 1 | 17 | | 0.685781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046787 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044815 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047692 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044815 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047692 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195099
|
||
|
||
Printed all double excitations greater than 0.044004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1023 %
|
||
|
||
Double Excitation Contribution : 4.8977 %
|
||
|
||
||T1||/||T2|| : 4.4066
|
||
|
||
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 | | -0.685849 |
|
||
| 3 2 | 1 1 | 17 | | 0.685849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046910 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.044261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.3301 %
|
||
|
||
Double Excitation Contribution : 30.6699 %
|
||
|
||
||T1||/||T2|| : 1.5035
|
||
|
||
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 | | 0.830880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.236912 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.350822 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.161304 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.161304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.166529
|
||
|
||
Printed all double excitations greater than 0.110761
|
||
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= 0.980302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792486 21.564631
|
||
2 0.796414 21.671536
|
||
3 0.980386 26.677662
|
||
|
||
Converged root to diff. -0.000084 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.869302979135568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1638 %
|
||
|
||
Double Excitation Contribution : 4.8362 %
|
||
|
||
||T1||/||T2|| : 4.4359
|
||
|
||
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 | | 0.685798 |
|
||
| 3 2 | 1 1 | 17 | | 0.685798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046754 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044782 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047653 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044782 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047653 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195104
|
||
|
||
Printed all double excitations greater than 0.043983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1072 %
|
||
|
||
Double Excitation Contribution : 4.8928 %
|
||
|
||
||T1||/||T2|| : 4.4089
|
||
|
||
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 | | -0.685867 |
|
||
| 3 2 | 1 1 | 17 | | 0.685867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046871 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.5434 %
|
||
|
||
Double Excitation Contribution : 30.4566 %
|
||
|
||
||T1||/||T2|| : 1.5111
|
||
|
||
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 | | 0.832158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.235807 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349273 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.160694 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.160694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.166785
|
||
|
||
Printed all double excitations greater than 0.110375
|
||
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= 0.796414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792725 21.571136
|
||
2 0.796655 21.678091
|
||
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= 0.796655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792725 21.571133
|
||
2 0.796655 21.678088
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.053033982095215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2382 %
|
||
|
||
Double Excitation Contribution : 4.7618 %
|
||
|
||
||T1||/||T2|| : 4.4722
|
||
|
||
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 | | 0.686064 |
|
||
| 3 2 | 1 1 | 17 | | 0.686064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1855 %
|
||
|
||
Double Excitation Contribution : 4.8145 %
|
||
|
||
||T1||/||T2|| : 4.4464
|
||
|
||
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 | | -0.686150 |
|
||
| 3 2 | 1 1 | 17 | | 0.686150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046231 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195126
|
||
|
||
Printed all double excitations greater than 0.043884
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.792725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.792727 21.571191
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.056962374266348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2382 %
|
||
|
||
Double Excitation Contribution : 4.7618 %
|
||
|
||
||T1||/||T2|| : 4.4722
|
||
|
||
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 | | 0.686064 |
|
||
| 3 2 | 1 1 | 17 | | 0.686064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.982773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7844473175 21.3458973486
|
||
2 0.7975802418 21.7032623973
|
||
3 0.9811188921 26.6976031276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.065241747880464
|
||
@@ 4 2 -108.052108823589364
|
||
@@ 4 3 -107.868570173304434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.1430 %
|
||
|
||
||T1||/||T2|| : 8.1473
|
||
|
||
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 | | 0.695981 |
|
||
| 3 2 | 1 1 | 17 | | 0.695981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016305 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016305 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198510
|
||
|
||
|
||
Printed all double excitations greater than 0.004873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3559 % / 1.2441 %
|
||
|
||
||T1||/||T2|| : 7.8422
|
||
|
||
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 | | -0.697723 |
|
||
| 3 2 | 1 1 | 17 | | 0.697723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.005060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3391 % / 1.4551 %
|
||
|
||
||T1||/||T2|| : 7.3983
|
||
|
||
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 | | 0.983975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
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= 0.981119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784446 21.345848
|
||
2 0.797578 21.703212
|
||
3 0.981116 26.697524
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.868573073934584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.1430 %
|
||
|
||
||T1||/||T2|| : 8.1473
|
||
|
||
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 | | 0.695981 |
|
||
| 3 2 | 1 1 | 17 | | 0.695981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016304 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016304 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198510
|
||
|
||
|
||
Printed all double excitations greater than 0.004873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3559 % / 1.2441 %
|
||
|
||
||T1||/||T2|| : 7.8422
|
||
|
||
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 | | -0.697723 |
|
||
| 3 2 | 1 1 | 17 | | 0.697723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.005060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3391 % / 1.4551 %
|
||
|
||
||T1||/||T2|| : 7.3983
|
||
|
||
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 | | 0.983975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198198
|
||
|
||
|
||
Printed all double excitations greater than 0.026790
|
||
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= 0.797578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784655 21.351541
|
||
2 0.797820 21.709780
|
||
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= 0.797820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784655 21.351547
|
||
2 0.797820 21.709786
|
||
|
||
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 -108.051869075363584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3349 % / 1.1242 %
|
||
|
||
||T1||/||T2|| : 8.2180
|
||
|
||
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 | | 0.696065 |
|
||
| 3 2 | 1 1 | 17 | | 0.696065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006143 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006126 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006471 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004981 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009111 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009476 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015513 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012927 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006471 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006143 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006126 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006779 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007777 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006779 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009658 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012886 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006907 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006010 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004981 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009111 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015513 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009476 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012927 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012886 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006010 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006907 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006740 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005086 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019602 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008582 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010500 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017958 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005657 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006278 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010481 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010987 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016042 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024022 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009979 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010426 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005602 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010295 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012674 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004877 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015013 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019865 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006334 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008301 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009212 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013305 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006873 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006740 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005086 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017958 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006278 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010987 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005657 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016042 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024022 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009979 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010426 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005602 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019602 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008582 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010500 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010295 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012674 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004877 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015013 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019865 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006334 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008301 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009212 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013305 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006873 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010481 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016376 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013801 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016376 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013801 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005485 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006382 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005824 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005485 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006382 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198536
|
||
|
||
|
||
Printed all double excitations greater than 0.004832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3494 % / 1.2230 %
|
||
|
||
||T1||/||T2|| : 7.9118
|
||
|
||
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 | | -0.697822 |
|
||
| 3 2 | 1 1 | 17 | | 0.697822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006204 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006313 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006278 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006313 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006277 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005451 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009705 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009857 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016783 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013918 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006313 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006277 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006313 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006278 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005731 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006045 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005576 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006045 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010347 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013566 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005086 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007315 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006097 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005451 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009705 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.016783 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009857 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.013918 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010347 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013566 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006097 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005086 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007315 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006854 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005081 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022100 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008779 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010778 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019427 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005855 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006109 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011796 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011115 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005653 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016071 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024330 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009821 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010404 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005654 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010322 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012694 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014992 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020004 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006315 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008324 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009190 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013397 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006933 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005653 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006854 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005081 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019427 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006109 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011115 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005855 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016071 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024330 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009821 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010404 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005654 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022100 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008779 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010778 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010322 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012694 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.014992 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020004 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006315 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008324 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009190 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013397 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006933 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011796 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016567 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014300 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016567 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014300 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005401 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005401 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006352 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006743 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007333 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006352 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006743 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.005016
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.784655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784669 21.351941
|
||
|
||
Converged root to diff. -0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.065019652256424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3345 % / 1.1231 %
|
||
|
||
||T1||/||T2|| : 8.2221
|
||
|
||
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 | | 0.696069 |
|
||
| 3 2 | 1 1 | 17 | | 0.696069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006125 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006468 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004978 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009108 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009475 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015502 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012921 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006468 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006125 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006774 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007772 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006774 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009650 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012877 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006904 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006006 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004978 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009108 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015502 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009475 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012921 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009650 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012877 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006006 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006904 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006736 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005084 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019586 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008580 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010497 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017944 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005652 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006276 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010472 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010983 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016030 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024007 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009971 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010419 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005600 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010291 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012670 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004876 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015003 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019854 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006330 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008297 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009208 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013301 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006872 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006736 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005084 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017944 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006276 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010983 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005652 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016030 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024007 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009971 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010419 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005600 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019586 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008580 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010497 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010291 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012670 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004876 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015003 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019854 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006330 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008297 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009208 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013301 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006872 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010472 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016362 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013793 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016362 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013793 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005482 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006378 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005823 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005482 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006378 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.004829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.742709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6124288190 16.6650358961
|
||
2 0.6431823721 17.5018826435
|
||
3 0.7413902313 20.1742544324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.237260246328844
|
||
@@ 5 2 -108.206506693298437
|
||
@@ 5 3 -108.108298834104133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2414 %
|
||
|
||
Double Excitation Contribution : 5.7586 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.548591 |
|
||
| 5 1 | 1 2 | 29 | | 0.753767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070113 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5132 %
|
||
|
||
Double Excitation Contribution : 7.4868 %
|
||
|
||
||T1||/||T2|| : 3.5152
|
||
|
||
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 | | 0.736021 |
|
||
| 1 5 | 2 1 | 90 | | -0.246840 |
|
||
| 5 1 | 1 2 | 29 | | -0.540631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.192368
|
||
|
||
Printed all double excitations greater than 0.054724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2052 %
|
||
|
||
Double Excitation Contribution : 6.7948 %
|
||
|
||
||T1||/||T2|| : 3.7037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.914127 |
|
||
| 5 1 | 1 2 | 29 | | -0.195286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193086
|
||
|
||
Printed all double excitations greater than 0.052134
|
||
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= 0.741390
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612429 16.665035
|
||
2 0.643182 17.501865
|
||
3 0.741389 20.174233
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.108299616502279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2414 %
|
||
|
||
Double Excitation Contribution : 5.7586 %
|
||
|
||
||T1||/||T2|| : 4.0454
|
||
|
||
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 | | 0.548582 |
|
||
| 5 1 | 1 2 | 29 | | 0.753774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070114 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5132 %
|
||
|
||
Double Excitation Contribution : 7.4868 %
|
||
|
||
||T1||/||T2|| : 3.5152
|
||
|
||
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 | | 0.736029 |
|
||
| 1 5 | 2 1 | 90 | | -0.246836 |
|
||
| 5 1 | 1 2 | 29 | | -0.540621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.192368
|
||
|
||
Printed all double excitations greater than 0.054724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2052 %
|
||
|
||
Double Excitation Contribution : 6.7948 %
|
||
|
||
||T1||/||T2|| : 3.7037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.914128 |
|
||
| 5 1 | 1 2 | 29 | | -0.195282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193086
|
||
|
||
Printed all double excitations greater than 0.052134
|
||
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= 0.643182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612481 16.666460
|
||
2 0.643235 17.503311
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.206454192834940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2795 %
|
||
|
||
Double Excitation Contribution : 5.7205 %
|
||
|
||
||T1||/||T2|| : 4.0597
|
||
|
||
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 | | 0.548576 |
|
||
| 5 1 | 1 2 | 29 | | 0.754081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069783 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080482 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062881 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.194195
|
||
|
||
Printed all double excitations greater than 0.047835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5805 %
|
||
|
||
Double Excitation Contribution : 7.4195 %
|
||
|
||
||T1||/||T2|| : 3.5324
|
||
|
||
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 | | 0.736469 |
|
||
| 1 5 | 2 1 | 90 | | -0.246940 |
|
||
| 5 1 | 1 2 | 29 | | -0.540659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.061869 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063053 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063053 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.061869 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.094846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.192437
|
||
|
||
Printed all double excitations greater than 0.054478
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612497 16.666885
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.237192309235724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2916 %
|
||
|
||
Double Excitation Contribution : 5.7084 %
|
||
|
||
||T1||/||T2|| : 4.0642
|
||
|
||
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 | | 0.548617 |
|
||
| 5 1 | 1 2 | 29 | | 0.754149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069684 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080341 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062823 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.194208
|
||
|
||
Printed all double excitations greater than 0.047785
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.641581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5734315584 15.6038664533
|
||
2 0.6111945000 16.6314483678
|
||
3 0.6399858568 17.4149010386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.276257506985687
|
||
@@ 5 2 -108.238494565319812
|
||
@@ 5 3 -108.209703208559034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.8368 %
|
||
|
||
||T1||/||T2|| : 9.7076
|
||
|
||
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 | | 0.642974 |
|
||
| 5 1 | 1 2 | 29 | | 0.648654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013188 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013188 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004603 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009409 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010870 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007736 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009409 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007736 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010870 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.004099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 0.6897 %
|
||
|
||
||T1||/||T2|| : 10.4438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.327146 |
|
||
| 6 2 | 1 1 | 57 | | -0.590477 |
|
||
| 6 2 | 2 1 | 58 | | -0.278868 |
|
||
| 7 3 | 1 1 | 73 | | -0.590477 |
|
||
| 7 3 | 2 1 | 74 | | -0.278868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007414 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004668 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011651 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005609 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005609 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017117 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006244 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003947 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006760 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007676 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006760 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007676 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003947 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017117 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006244 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004560 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008591 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004905 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008591 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004905 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.003813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4426 % / 1.7393 %
|
||
|
||
||T1||/||T2|| : 6.6956
|
||
|
||
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 | | 0.715797 |
|
||
| 1 5 | 2 1 | 90 | | -0.300063 |
|
||
| 5 1 | 1 2 | 29 | | -0.585305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034703 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034703 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029543
|
||
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= 0.639986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573430 15.603822
|
||
2 0.611194 16.631439
|
||
3 0.639981 17.414775
|
||
|
||
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 -108.209707840527855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2132 % / 0.8368 %
|
||
|
||
||T1||/||T2|| : 9.7076
|
||
|
||
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 | | 0.642974 |
|
||
| 5 1 | 1 2 | 29 | | 0.648664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013189 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013189 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004604 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009410 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010871 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007737 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009410 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007737 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010871 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.004099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2188 % / 0.6897 %
|
||
|
||
||T1||/||T2|| : 10.4437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.327161 |
|
||
| 6 2 | 1 1 | 57 | | -0.590476 |
|
||
| 6 2 | 2 1 | 58 | | -0.278867 |
|
||
| 7 3 | 1 1 | 73 | | -0.590476 |
|
||
| 7 3 | 2 1 | 74 | | -0.278867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007415 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004669 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004494 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011652 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005610 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005610 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017118 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006245 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003948 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006761 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007675 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006761 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007675 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003948 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017118 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006245 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004561 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008592 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004906 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008592 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004906 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.003813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4426 % / 1.7393 %
|
||
|
||
||T1||/||T2|| : 6.6956
|
||
|
||
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 | | 0.715805 |
|
||
| 1 5 | 2 1 | 90 | | -0.300061 |
|
||
| 5 1 | 1 2 | 29 | | -0.585292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034704 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034704 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.197806
|
||
|
||
|
||
Printed all double excitations greater than 0.029543
|
||
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= 0.611194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573433 15.603908
|
||
2 0.611216 16.632026
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.238473343552727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.8357 %
|
||
|
||
||T1||/||T2|| : 9.7145
|
||
|
||
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 | | 0.643001 |
|
||
| 5 1 | 1 2 | 29 | | 0.648769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004618 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012464 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008942 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007933 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010254 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009300 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004891 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007757 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018100 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004963 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013327 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015411 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009106 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015411 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009106 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004916 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007627 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013182 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016705 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004981 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006152 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006631 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017340 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006045 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004732 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009109 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014047 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004981 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009109 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014047 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006152 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006631 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017340 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006045 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004732 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013182 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016705 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013096 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008190 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013096 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008190 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008056 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005699 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009385 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004598 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006576 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007125 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009951 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010162 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004489 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006505 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004362 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006332 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005189 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012557 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009406 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006979 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010865 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007186 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009428 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014625 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004972 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007732 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004841 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008192 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005427 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005118 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008662 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004841 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012557 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009406 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005189 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014625 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004972 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007732 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006979 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010865 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007186 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009428 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008192 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005427 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004841 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005118 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008662 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.004096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2184 % / 0.6889 %
|
||
|
||
||T1||/||T2|| : 10.4502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.327240 |
|
||
| 6 2 | 1 1 | 57 | | -0.590469 |
|
||
| 6 2 | 2 1 | 58 | | -0.278842 |
|
||
| 7 3 | 1 1 | 73 | | -0.590469 |
|
||
| 7 3 | 2 1 | 74 | | -0.278842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007404 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004665 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004987 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005651 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011629 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007283 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005599 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005599 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004354 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011832 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007998 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009168 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006775 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017098 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007054 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004549 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006243 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004080 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003942 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006746 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007668 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006593 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006895 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005490 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005513 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004652 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004080 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006746 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007668 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006593 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006895 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005490 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005513 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004652 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003942 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008492 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009168 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007604 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006775 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011832 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007998 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017098 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007054 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004549 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006243 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004551 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003840 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004232 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007519 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007519 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006120 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007177 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006027 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007177 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006026 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004232 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005404 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004573 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006293 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006936 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006358 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006120 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011438 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007535 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010613 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008578 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004903 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005617 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006473 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005329 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007317 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005223 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004211 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004725 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003841 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007316 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005394 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007177 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006026 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004232 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006936 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007519 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006358 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006120 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004232 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005404 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007177 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006027 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004573 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006293 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007519 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006120 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007316 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008578 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004903 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005395 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005617 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006473 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005329 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007317 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005223 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004211 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004725 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003841 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011438 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007535 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010613 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008492 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007604 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.003810
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573439 15.604080
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.276249645863331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2123 % / 0.8339 %
|
||
|
||
||T1||/||T2|| : 9.7251
|
||
|
||
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 | | 0.643006 |
|
||
| 5 1 | 1 2 | 29 | | 0.648804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004616 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012432 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008930 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007923 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010246 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009296 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004889 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007752 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005358 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018047 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004950 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013318 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015377 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009100 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015377 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009100 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004911 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007624 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005249 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013165 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016692 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 |
|
||
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004979 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006150 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006628 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017326 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006044 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004731 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009095 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014030 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004979 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009095 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014030 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006150 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006628 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017326 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006044 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004731 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013165 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016692 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 |
|
||
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013076 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008187 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013076 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008187 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008046 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005696 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009382 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004589 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006570 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007123 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009929 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010156 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004482 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006500 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004358 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006328 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005181 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012538 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009397 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006967 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010850 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007182 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009420 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014588 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004965 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007726 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004836 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008180 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005421 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005114 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008645 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004836 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012538 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009397 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005181 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014588 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004965 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007726 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006967 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010850 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007182 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009420 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008180 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005421 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004836 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005114 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008645 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.004091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.807703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386775736 14.6581624212
|
||
2 0.6563640534 17.8605744376
|
||
3 0.8019395968 21.8218864822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.311011491742462
|
||
@@ 6 2 -108.193325012007080
|
||
@@ 6 3 -108.047749468550720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8492 %
|
||
|
||
Double Excitation Contribution : 6.1508 %
|
||
|
||
||T1||/||T2|| : 3.9061
|
||
|
||
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 | | 0.917306 |
|
||
| 6 1 | 2 2 | 18 | | 0.279238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7827 %
|
||
|
||
Double Excitation Contribution : 6.2173 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
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 | | 0.954788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
Printed all double excitations greater than 0.049869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5734 %
|
||
|
||
Double Excitation Contribution : 5.4266 %
|
||
|
||
||T1||/||T2|| : 4.1746
|
||
|
||
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 | | 0.962528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
Printed all double excitations greater than 0.046590
|
||
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= 0.801940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538677 14.658138
|
||
2 0.656362 17.860512
|
||
3 0.801942 21.821951
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.047747095379179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8492 %
|
||
|
||
Double Excitation Contribution : 6.1508 %
|
||
|
||
||T1||/||T2|| : 3.9061
|
||
|
||
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 | | 0.917305 |
|
||
| 6 1 | 2 2 | 18 | | 0.279238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7827 %
|
||
|
||
Double Excitation Contribution : 6.2173 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
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 | | 0.954789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
Printed all double excitations greater than 0.049869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5734 %
|
||
|
||
Double Excitation Contribution : 5.4266 %
|
||
|
||
||T1||/||T2|| : 4.1746
|
||
|
||
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 | | 0.962528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
Printed all double excitations greater than 0.046590
|
||
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= 0.656362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538733 14.659665
|
||
2 0.656390 17.861288
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.193298793386063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9048 %
|
||
|
||
Double Excitation Contribution : 6.0952 %
|
||
|
||
||T1||/||T2|| : 3.9251
|
||
|
||
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 | | 0.917602 |
|
||
| 6 1 | 2 2 | 18 | | 0.279205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097696 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051481 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063834 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071802 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059580 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193809
|
||
|
||
Printed all double excitations greater than 0.049377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8557 %
|
||
|
||
Double Excitation Contribution : 6.1443 %
|
||
|
||
||T1||/||T2|| : 3.9084
|
||
|
||
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 | | 0.955176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065470 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068651 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066262 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070314 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.060648 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075793 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193758
|
||
|
||
Printed all double excitations greater than 0.049575
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538779 14.660915
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.310910343935987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9447 %
|
||
|
||
Double Excitation Contribution : 6.0553 %
|
||
|
||
||T1||/||T2|| : 3.9389
|
||
|
||
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 | | 0.917808 |
|
||
| 6 1 | 2 2 | 18 | | 0.279205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097256 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051335 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063518 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071603 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059403 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.054968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193850
|
||
|
||
Printed all double excitations greater than 0.049215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.800777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4885100809 13.2930355015
|
||
2 0.6504724856 17.7002567230
|
||
3 0.7956597636 21.6510035264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.361178984480802
|
||
@@ 6 2 -108.199216579793784
|
||
@@ 6 3 -108.054029301816897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.6341
|
||
|
||
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 | | 0.918538 |
|
||
| 6 1 | 2 2 | 18 | | 0.362915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
|
||
|
||
||T1||/||T2|| : 7.3914
|
||
|
||
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 | | 0.975915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 7.5217
|
||
|
||
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 | | 0.965596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026358
|
||
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= 0.795660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488505 13.292890
|
||
2 0.650461 17.699950
|
||
3 0.795652 21.650805
|
||
|
||
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 -108.054036587125537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.6341
|
||
|
||
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 | | 0.918538 |
|
||
| 6 1 | 2 2 | 18 | | 0.362914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
|
||
|
||
||T1||/||T2|| : 7.3914
|
||
|
||
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 | | 0.975915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 7.5217
|
||
|
||
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 | | 0.965596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026358
|
||
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= 0.650461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488570 13.294659
|
||
2 0.650474 17.700310
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.199214610174138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2613 % / 1.0519 %
|
||
|
||
||T1||/||T2|| : 8.6690
|
||
|
||
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 | | 0.918648 |
|
||
| 6 1 | 2 2 | 18 | | 0.362769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033813 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024860 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031237 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2784 % / 1.4986 %
|
||
|
||
||T1||/||T2|| : 7.4346
|
||
|
||
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 | | 0.976024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033055 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035439 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033388 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035298 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198215
|
||
|
||
|
||
Printed all double excitations greater than 0.026661
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488645 13.296711
|
||
|
||
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.361043905883477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2594 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 8.7053
|
||
|
||
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 | | 0.918743 |
|
||
| 6 1 | 2 2 | 18 | | 0.362666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033592 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024777 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031112 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.807703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386775736 14.6581624212
|
||
2 0.6563640534 17.8605744376
|
||
3 0.8019395968 21.8218864822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.311011491742462
|
||
@@ 7 2 -108.193325012007222
|
||
@@ 7 3 -108.047749468550748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8492 %
|
||
|
||
Double Excitation Contribution : 6.1508 %
|
||
|
||
||T1||/||T2|| : 3.9061
|
||
|
||
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 | | 0.917306 |
|
||
| 7 1 | 2 2 | 18 | | 0.279238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7827 %
|
||
|
||
Double Excitation Contribution : 6.2173 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
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 | | 0.954788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
Printed all double excitations greater than 0.049869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5734 %
|
||
|
||
Double Excitation Contribution : 5.4266 %
|
||
|
||
||T1||/||T2|| : 4.1746
|
||
|
||
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 | | 0.962528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
Printed all double excitations greater than 0.046590
|
||
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= 0.801940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538677 14.658138
|
||
2 0.656362 17.860512
|
||
3 0.801942 21.821951
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.047747095379151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8492 %
|
||
|
||
Double Excitation Contribution : 6.1508 %
|
||
|
||
||T1||/||T2|| : 3.9061
|
||
|
||
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 | | 0.917305 |
|
||
| 7 1 | 2 2 | 18 | | 0.279238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7827 %
|
||
|
||
Double Excitation Contribution : 6.2173 %
|
||
|
||
||T1||/||T2|| : 3.8838
|
||
|
||
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 | | 0.954789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193683
|
||
|
||
Printed all double excitations greater than 0.049869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5734 %
|
||
|
||
Double Excitation Contribution : 5.4266 %
|
||
|
||
||T1||/||T2|| : 4.1746
|
||
|
||
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 | | 0.962528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.194498
|
||
|
||
Printed all double excitations greater than 0.046590
|
||
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= 0.656362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538733 14.659665
|
||
2 0.656390 17.861288
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.193298793386205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9048 %
|
||
|
||
Double Excitation Contribution : 6.0952 %
|
||
|
||
||T1||/||T2|| : 3.9251
|
||
|
||
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 | | 0.917602 |
|
||
| 7 1 | 2 2 | 18 | | 0.279205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063834 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097696 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051481 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055247 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059580 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193809
|
||
|
||
Printed all double excitations greater than 0.049377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8557 %
|
||
|
||
Double Excitation Contribution : 6.1443 %
|
||
|
||
||T1||/||T2|| : 3.9084
|
||
|
||
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 | | 0.955176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066262 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.060648 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070314 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065470 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068651 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075793 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193758
|
||
|
||
Printed all double excitations greater than 0.049575
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.538733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538779 14.660915
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.310910343935987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9447 %
|
||
|
||
Double Excitation Contribution : 6.0553 %
|
||
|
||
||T1||/||T2|| : 3.9389
|
||
|
||
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 | | 0.917808 |
|
||
| 7 1 | 2 2 | 18 | | 0.279205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063518 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097256 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051335 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.054968 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059403 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193850
|
||
|
||
Printed all double excitations greater than 0.049215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.800777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4885100809 13.2930355015
|
||
2 0.6504724856 17.7002567230
|
||
3 0.7956597636 21.6510035264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.361178984480802
|
||
@@ 7 2 -108.199216579793926
|
||
@@ 7 3 -108.054029301816982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.6341
|
||
|
||
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 | | 0.918538 |
|
||
| 7 1 | 2 2 | 18 | | 0.362915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
|
||
|
||
||T1||/||T2|| : 7.3914
|
||
|
||
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 | | 0.975915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 7.5217
|
||
|
||
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 | | 0.965596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026358
|
||
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= 0.795660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488505 13.292890
|
||
2 0.650461 17.699950
|
||
3 0.795652 21.650805
|
||
|
||
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 -108.054036587125580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
|
||
|
||
||T1||/||T2|| : 8.6341
|
||
|
||
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 | | 0.918538 |
|
||
| 7 1 | 2 2 | 18 | | 0.362914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198672
|
||
|
||
|
||
Printed all double excitations greater than 0.023010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
|
||
|
||
||T1||/||T2|| : 7.3914
|
||
|
||
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 | | 0.975915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198194
|
||
|
||
|
||
Printed all double excitations greater than 0.026814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 7.5217
|
||
|
||
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 | | 0.965596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198256
|
||
|
||
|
||
Printed all double excitations greater than 0.026358
|
||
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= 0.650461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488570 13.294659
|
||
2 0.650474 17.700310
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.199214610174280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2613 % / 1.0519 %
|
||
|
||
||T1||/||T2|| : 8.6690
|
||
|
||
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 | | 0.918648 |
|
||
| 7 1 | 2 2 | 18 | | 0.362769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033813 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023919 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031237 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2784 % / 1.4986 %
|
||
|
||
||T1||/||T2|| : 7.4346
|
||
|
||
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 | | 0.976024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033388 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035298 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033055 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035439 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198215
|
||
|
||
|
||
Printed all double excitations greater than 0.026661
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488645 13.296711
|
||
|
||
Converged root to diff. -0.000075 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.361043905883463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2594 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 8.7053
|
||
|
||
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 | | 0.918743 |
|
||
| 7 1 | 2 2 | 18 | | 0.362666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033592 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023758 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031112 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198693
|
||
|
||
|
||
Printed all double excitations greater than 0.022824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.014386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6731881722 18.3183820004
|
||
2 0.6786622634 18.4673395976
|
||
3 1.0128127129 27.5600358635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.176500893129102
|
||
@@ 8 2 -108.171026801990692
|
||
@@ 8 3 -107.836876352467229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9818 %
|
||
|
||
Double Excitation Contribution : 3.0182 %
|
||
|
||
||T1||/||T2|| : 5.6685
|
||
|
||
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 | | 0.646562 |
|
||
| 6 3 | 2 1 | 34 | | 0.253875 |
|
||
| 7 2 | 1 1 | 17 | | -0.646562 |
|
||
| 7 2 | 2 1 | 18 | | -0.253875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
Printed all double excitations greater than 0.006949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6553 %
|
||
|
||
Double Excitation Contribution : 4.3447 %
|
||
|
||
||T1||/||T2|| : 4.6922
|
||
|
||
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 | | 0.648959 |
|
||
| 6 3 | 2 1 | 34 | | 0.235138 |
|
||
| 7 2 | 1 1 | 17 | | 0.648959 |
|
||
| 7 2 | 2 1 | 18 | | 0.235138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195607
|
||
|
||
Printed all double excitations greater than 0.041688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0398 %
|
||
|
||
Double Excitation Contribution : 6.9602 %
|
||
|
||
||T1||/||T2|| : 3.6562
|
||
|
||
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 | | 0.917841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
Printed all double excitations greater than 0.052764
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673189 18.318416
|
||
2 0.678665 18.467402
|
||
3 1.012813 27.560046
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.836875968761177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9818 %
|
||
|
||
Double Excitation Contribution : 3.0182 %
|
||
|
||
||T1||/||T2|| : 5.6685
|
||
|
||
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 | | 0.646562 |
|
||
| 6 3 | 2 1 | 34 | | 0.253875 |
|
||
| 7 2 | 1 1 | 17 | | -0.646562 |
|
||
| 7 2 | 2 1 | 18 | | -0.253875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
Printed all double excitations greater than 0.006949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6553 %
|
||
|
||
Double Excitation Contribution : 4.3447 %
|
||
|
||
||T1||/||T2|| : 4.6922
|
||
|
||
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 | | 0.648959 |
|
||
| 6 3 | 2 1 | 34 | | 0.235138 |
|
||
| 7 2 | 1 1 | 17 | | 0.648959 |
|
||
| 7 2 | 2 1 | 18 | | 0.235138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195607
|
||
|
||
Printed all double excitations greater than 0.041688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0398 %
|
||
|
||
Double Excitation Contribution : 6.9602 %
|
||
|
||
||T1||/||T2|| : 3.6562
|
||
|
||
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 | | 0.917841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9305
|
||
|
||
Printed all single excitations greater than 0.192914
|
||
|
||
Printed all double excitations greater than 0.052764
|
||
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= 0.678665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673586 18.329209
|
||
2 0.679245 18.483197
|
||
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= 0.679245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673586 18.329197
|
||
2 0.679244 18.483177
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.170444773521027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0246 %
|
||
|
||
Double Excitation Contribution : 2.9754 %
|
||
|
||
||T1||/||T2|| : 5.7104
|
||
|
||
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 | | 0.646727 |
|
||
| 6 3 | 2 1 | 34 | | 0.253869 |
|
||
| 7 2 | 1 1 | 17 | | -0.646727 |
|
||
| 7 2 | 2 1 | 18 | | -0.253869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
Printed all double excitations greater than 0.006900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7502 %
|
||
|
||
Double Excitation Contribution : 4.2498 %
|
||
|
||
||T1||/||T2|| : 4.7466
|
||
|
||
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 | | 0.649320 |
|
||
| 6 3 | 2 1 | 34 | | 0.235150 |
|
||
| 7 2 | 1 1 | 17 | | 0.649320 |
|
||
| 7 2 | 2 1 | 18 | | 0.235150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.060682 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.060682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195704
|
||
|
||
Printed all double excitations greater than 0.041230
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673590 18.329315
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.176099115307281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0246 %
|
||
|
||
Double Excitation Contribution : 2.9754 %
|
||
|
||
||T1||/||T2|| : 5.7104
|
||
|
||
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 | | 0.646727 |
|
||
| 6 3 | 2 1 | 34 | | 0.253869 |
|
||
| 7 2 | 1 1 | 17 | | -0.646727 |
|
||
| 7 2 | 2 1 | 18 | | -0.253869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
Printed all double excitations greater than 0.006900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.998445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6422509991 17.4765386960
|
||
2 0.6681805023 18.1821163710
|
||
3 0.9879846098 26.8844288103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.207438066257595
|
||
@@ 8 2 -108.181508563020799
|
||
@@ 8 3 -107.861704455585340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.6374 %
|
||
|
||
||T1||/||T2|| : 11.0839
|
||
|
||
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 | | 0.639200 |
|
||
| 6 3 | 2 1 | 34 | | 0.284445 |
|
||
| 7 2 | 1 1 | 17 | | 0.639200 |
|
||
| 7 2 | 2 1 | 18 | | 0.284445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007747 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007121 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008232 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004832 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006329 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006439 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008232 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004832 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007747 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007121 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006439 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006329 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010111 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009134 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003739 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005521 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005164 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013874 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013874 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009134 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003739 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005521 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005164 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010111 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.003594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2111 % / 1.1200 %
|
||
|
||
||T1||/||T2|| : 8.6096
|
||
|
||
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 | | -0.650829 |
|
||
| 6 3 | 2 1 | 34 | | -0.259223 |
|
||
| 7 2 | 1 1 | 17 | | 0.650829 |
|
||
| 7 2 | 2 1 | 18 | | 0.259223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032096 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198664
|
||
|
||
|
||
Printed all double excitations greater than 0.023075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3918 % / 11.8191 %
|
||
|
||
||T1||/||T2|| : 2.6813
|
||
|
||
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 | | 0.901124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091599 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.190156 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.075245 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091599 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.190156 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.075245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.187392
|
||
|
||
|
||
Printed all double excitations greater than 0.069888
|
||
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= 0.987985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642251 17.476546
|
||
2 0.668199 18.182621
|
||
3 0.988064 26.886579
|
||
|
||
Converged root to diff. -0.000079 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.861625436409057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 0.6374 %
|
||
|
||
||T1||/||T2|| : 11.0841
|
||
|
||
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 | | 0.639199 |
|
||
| 6 3 | 2 1 | 34 | | 0.284446 |
|
||
| 7 2 | 1 1 | 17 | | 0.639199 |
|
||
| 7 2 | 2 1 | 18 | | 0.284446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007746 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004885 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007122 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008231 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004831 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006328 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006438 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008231 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004831 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007746 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004885 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007122 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006438 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006328 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010110 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009133 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003738 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005520 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005165 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013873 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013873 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009133 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003738 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005520 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005165 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010110 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.003594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2110 % / 1.1193 %
|
||
|
||
||T1||/||T2|| : 8.6124
|
||
|
||
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 | | -0.650837 |
|
||
| 6 3 | 2 1 | 34 | | -0.259211 |
|
||
| 7 2 | 1 1 | 17 | | 0.650837 |
|
||
| 7 2 | 2 1 | 18 | | 0.259211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032075 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3901 % / 11.7081 %
|
||
|
||
||T1||/||T2|| : 2.6955
|
||
|
||
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 | | 0.901695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091176 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.189098 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.074841 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091176 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.189098 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.074841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.187512
|
||
|
||
|
||
Printed all double excitations greater than 0.069565
|
||
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= 0.668199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642530 17.484134
|
||
2 0.668775 18.198296
|
||
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= 0.668775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642530 17.484133
|
||
2 0.668775 18.198290
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.180914205331916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 0.6284 %
|
||
|
||
||T1||/||T2|| : 11.1708
|
||
|
||
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 | | 0.639244 |
|
||
| 6 3 | 2 1 | 34 | | 0.284414 |
|
||
| 7 2 | 1 1 | 17 | | 0.639244 |
|
||
| 7 2 | 2 1 | 18 | | 0.284414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004085 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004273 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003660 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004085 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008110 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004273 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007194 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007703 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003798 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004883 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004769 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006102 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004846 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007086 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008152 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006154 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005243 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004984 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006380 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005960 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007665 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004914 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003702 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003949 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008152 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004883 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004769 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006102 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007703 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004846 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007086 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003798 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007665 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003702 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006380 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005960 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004914 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006154 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005243 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004984 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003949 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003595 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004270 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004476 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004188 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006163 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004425 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009895 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005387 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005497 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007583 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008407 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005322 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008401 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006076 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003702 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006022 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005555 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006469 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004576 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008931 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007907 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005087 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003683 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005453 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003779 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005154 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013628 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007010 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003595 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004270 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004476 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004188 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007194 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005497 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004576 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013628 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007010 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006163 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007583 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008407 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005322 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008401 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006076 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003702 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006022 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005555 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006469 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004425 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008931 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007907 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005087 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003683 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005453 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003779 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005154 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008110 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009895 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005387 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199203
|
||
|
||
|
||
Printed all double excitations greater than 0.003567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2069 % / 1.0942 %
|
||
|
||
||T1||/||T2|| : 8.7098
|
||
|
||
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 | | -0.650967 |
|
||
| 6 3 | 2 1 | 34 | | -0.259164 |
|
||
| 7 2 | 1 1 | 17 | | 0.650967 |
|
||
| 7 2 | 2 1 | 18 | | 0.259164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031308 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022813
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642552 17.484727
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.207137135402760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.6278 %
|
||
|
||
||T1||/||T2|| : 11.1761
|
||
|
||
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 | | 0.639249 |
|
||
| 6 3 | 2 1 | 34 | | 0.284407 |
|
||
| 7 2 | 1 1 | 17 | | 0.639249 |
|
||
| 7 2 | 2 1 | 18 | | 0.284407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004084 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004270 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003658 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004084 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008099 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004270 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007188 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007700 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 |
|
||
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003796 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004880 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004766 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006099 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004844 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007084 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008149 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006148 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005242 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004983 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006376 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005958 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007662 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004913 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003701 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003948 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008149 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004880 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004766 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006099 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007700 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004844 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007084 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 |
|
||
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003796 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007662 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003701 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006376 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005958 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004913 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006148 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005242 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004983 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003948 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003593 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004269 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004472 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004187 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006160 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004426 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009882 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005383 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005493 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007574 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008396 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005316 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008392 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006075 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003699 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006019 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005552 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006466 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004575 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008921 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007903 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005085 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003678 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005446 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003777 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005153 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013614 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007007 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003593 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004269 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004472 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004187 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007188 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005493 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004575 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013614 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007007 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006160 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007574 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008396 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005316 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008392 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006075 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003699 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006019 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005552 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006466 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004426 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008921 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007903 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005085 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003678 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005446 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003777 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005153 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008099 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009882 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005383 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.003565
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total MP2 energy: -108.8294116928
|
||
Total CC2 energy: -108.8311680889
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6327393 | 17.21771 | 138870.227 | 95.66 |
|
||
| ^1Ag | 2 | 0.6582617 | 17.91221 | 144471.734 | 96.31 |
|
||
| ^1Ag | 3 | 0.7224608 | 19.65916 | 158561.824 | 95.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5732749 | 15.59960 | 125819.298 | 99.14 |
|
||
| ^3Ag | 2 | 0.6377906 | 17.35517 | 139978.862 | 98.54 |
|
||
| ^3Ag | 3 | 0.7128115 | 19.39659 | 156444.036 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 |
|
||
| ^1B3u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 |
|
||
| ^1B3u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 |
|
||
| ^3B3u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 |
|
||
| ^3B3u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 |
|
||
| ^1B2u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 |
|
||
| ^1B2u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 |
|
||
| ^3B2u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 |
|
||
| ^3B2u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8021394 | 21.82732 | 176049.258 | 96.93 |
|
||
| ^1B1g | 2 | 0.8066058 | 21.94886 | 177029.507 | 97.00 |
|
||
| ^1B1g | 3 | 1.0018538 | 27.26183 | 219881.495 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7939089 | 21.60336 | 174242.857 | 99.04 |
|
||
| ^3B1g | 2 | 0.8075925 | 21.97571 | 177246.056 | 98.96 |
|
||
| ^3B1g | 3 | 0.9876454 | 26.87520 | 216763.115 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6155336 | 16.74952 | 135094.005 | 96.17 |
|
||
| ^1B1u | 2 | 0.6420192 | 17.47023 | 140906.928 | 95.09 |
|
||
| ^1B1u | 3 | 0.7398207 | 20.13154 | 162371.871 | 95.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5765861 | 15.68971 | 126546.017 | 99.27 |
|
||
| ^3B1u | 2 | 0.6181673 | 16.82119 | 135672.046 | 99.34 |
|
||
| ^3B1u | 3 | 0.6385406 | 17.37557 | 140143.470 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 |
|
||
| ^1B2g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 |
|
||
| ^1B2g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 |
|
||
| ^3B2g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 |
|
||
| ^3B2g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 |
|
||
| ^1B3g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 |
|
||
| ^1B3g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 |
|
||
| ^3B3g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 |
|
||
| ^3B3g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6805528 | 18.51878 | 149364.064 | 97.92 |
|
||
| ^1Au | 2 | 0.6900357 | 18.77683 | 151445.328 | 97.62 |
|
||
| ^1Au | 3 | 1.0202439 | 27.76225 | 223917.642 | 96.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6488075 | 17.65495 | 142396.792 | 99.42 |
|
||
| ^3Au | 2 | 0.6807449 | 18.52401 | 149406.242 | 99.24 |
|
||
| ^3Au | 3 | 1.0070053 | 27.40201 | 221012.109 | 98.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.1984287727
|
||
2 ^1Ag -108.1729064286
|
||
3 ^1Ag -108.1087072526
|
||
1 ^3Ag -108.2578931799
|
||
2 ^3Ag -108.1933774615
|
||
3 ^3Ag -108.1183566066
|
||
1 ^1B3u -108.2316632217
|
||
2 ^1B3u -108.1949088261
|
||
3 ^1B3u -108.0526412288
|
||
1 ^3B3u -108.3205314203
|
||
2 ^3B3u -108.2053642353
|
||
3 ^3B3u -108.0623842172
|
||
1 ^1B2u -108.2316632217
|
||
2 ^1B2u -108.1949088261
|
||
3 ^1B2u -108.0526412288
|
||
1 ^3B2u -108.3205314203
|
||
2 ^3B2u -108.2053642353
|
||
3 ^3B2u -108.0623842172
|
||
1 ^1B1g -108.0290286408
|
||
2 ^1B1g -108.0245622980
|
||
3 ^1B1g -107.8293142719
|
||
1 ^3B1g -108.0372592092
|
||
2 ^3B1g -108.0235756289
|
||
3 ^3B1g -107.8435226588
|
||
1 ^1B1u -108.2156345039
|
||
2 ^1B1u -108.1891488815
|
||
3 ^1B1u -108.0913474027
|
||
1 ^3B1u -108.2545820054
|
||
2 ^3B1u -108.2130007574
|
||
3 ^3B1u -108.1926274512
|
||
1 ^1B2g -108.2887862358
|
||
2 ^1B2g -108.1737401016
|
||
3 ^1B2g -108.0221642821
|
||
1 ^3B2g -108.3395943114
|
||
2 ^3B2g -108.1786040680
|
||
3 ^3B2g -108.0292139106
|
||
1 ^1B3g -108.2887862358
|
||
2 ^1B3g -108.1737401016
|
||
3 ^1B3g -108.0221642821
|
||
1 ^3B3g -108.3395943114
|
||
2 ^3B3g -108.1786040680
|
||
3 ^3B3g -108.0292139106
|
||
1 ^1Au -108.1506153343
|
||
2 ^1Au -108.1411323942
|
||
3 ^1Au -107.8109242352
|
||
1 ^3Au -108.1823605583
|
||
2 ^3Au -108.1504231548
|
||
3 ^3Au -107.8241628174
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total RSTAR energy: -108.8311680889
|
||
Total CCSD energy: -108.8375998066
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6353560 | 17.28892 | 139444.521 | 95.08 |
|
||
| ^1Ag | 2 | 0.6578111 | 17.89995 | 144372.850 | 95.34 |
|
||
| ^1Ag | 3 | 0.7271428 | 19.78656 | 159589.406 | 94.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5718430 | 15.56064 | 125505.031 | 99.00 |
|
||
| ^3Ag | 2 | 0.6400399 | 17.41637 | 140472.522 | 98.47 |
|
||
| ^3Ag | 3 | 0.7185078 | 19.55159 | 157694.229 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 |
|
||
| ^1B3u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 |
|
||
| ^1B3u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 |
|
||
| ^3B3u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 |
|
||
| ^3B3u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 |
|
||
| ^1B2u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 |
|
||
| ^1B2u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 |
|
||
| ^3B2u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 |
|
||
| ^3B2u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7975311 | 21.70192 | 175037.836 | 96.22 |
|
||
| ^1B1g | 2 | 0.8015368 | 21.81092 | 175916.982 | 96.22 |
|
||
| ^1B1g | 3 | 0.9923606 | 27.00351 | 217797.976 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7890048 | 21.46991 | 173166.541 | 98.87 |
|
||
| ^3B1g | 2 | 0.8025577 | 21.83871 | 176141.060 | 98.78 |
|
||
| ^3B1g | 3 | 0.9827727 | 26.74261 | 215693.684 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6147287 | 16.72762 | 134917.351 | 95.29 |
|
||
| ^1B1u | 2 | 0.6455397 | 17.56603 | 141679.587 | 94.31 |
|
||
| ^1B1u | 3 | 0.7427091 | 20.21014 | 163005.807 | 94.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5742282 | 15.62554 | 126028.524 | 99.14 |
|
||
| ^3B1u | 2 | 0.6126099 | 16.66996 | 134452.331 | 99.23 |
|
||
| ^3B1u | 3 | 0.6415808 | 17.45830 | 140810.710 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 |
|
||
| ^1B2g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 |
|
||
| ^1B2g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 |
|
||
| ^3B2g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 |
|
||
| ^3B2g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 |
|
||
| ^1B3g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 |
|
||
| ^1B3g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 |
|
||
| ^3B3g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 |
|
||
| ^3B3g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6763480 | 18.40437 | 148441.235 | 97.41 |
|
||
| ^1Au | 2 | 0.6829685 | 18.58452 | 149894.268 | 96.49 |
|
||
| ^1Au | 3 | 1.0143856 | 27.60284 | 222631.897 | 94.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6439879 | 17.52380 | 141339.003 | 99.32 |
|
||
| ^3Au | 2 | 0.6726422 | 18.30352 | 147627.891 | 98.94 |
|
||
| ^3Au | 3 | 0.9984448 | 27.16906 | 219133.297 | 97.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2022438143
|
||
2 ^1Ag -108.1797886942
|
||
3 ^1Ag -108.1104569623
|
||
1 ^3Ag -108.2657568037
|
||
2 ^3Ag -108.1975598969
|
||
3 ^3Ag -108.1190920272
|
||
1 ^1B3u -108.2421764375
|
||
2 ^1B3u -108.2008036202
|
||
3 ^1B3u -108.0624985471
|
||
1 ^3B3u -108.3295141632
|
||
2 ^3B3u -108.2122472046
|
||
3 ^3B3u -108.0728077185
|
||
1 ^1B2u -108.2421764375
|
||
2 ^1B2u -108.2008036202
|
||
3 ^1B2u -108.0624985471
|
||
1 ^3B2u -108.3295141632
|
||
2 ^3B2u -108.2122472046
|
||
3 ^3B2u -108.0728077185
|
||
1 ^1B1g -108.0400687361
|
||
2 ^1B1g -108.0360630547
|
||
3 ^1B1g -107.8452391999
|
||
1 ^3B1g -108.0485949855
|
||
2 ^3B1g -108.0350420765
|
||
3 ^3B1g -107.8548270603
|
||
1 ^1B1u -108.2228711177
|
||
2 ^1B1u -108.1920601039
|
||
3 ^1B1u -108.0948906959
|
||
1 ^3B1u -108.2633715935
|
||
2 ^3B1u -108.2249899061
|
||
3 ^3B1u -108.1960189991
|
||
1 ^1B2g -108.2973248814
|
||
2 ^1B2g -108.1805809216
|
||
3 ^1B2g -108.0298967194
|
||
1 ^3B2g -108.3477350557
|
||
2 ^3B2g -108.1868789694
|
||
3 ^3B2g -108.0368225094
|
||
1 ^1B3g -108.2973248814
|
||
2 ^1B3g -108.1805809216
|
||
3 ^1B3g -108.0298967194
|
||
1 ^3B3g -108.3477350557
|
||
2 ^3B3g -108.1868789694
|
||
3 ^3B3g -108.0368225094
|
||
1 ^1Au -108.1612517696
|
||
2 ^1Au -108.1546312616
|
||
3 ^1Au -107.8232142375
|
||
1 ^3Au -108.1936119199
|
||
2 ^3Au -108.1649576374
|
||
3 ^3Au -107.8391550328
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total RSTAR energy: -108.8375998066
|
||
Total CC3 energy: -108.8496890654
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6322736 | 17.20504 | 138768.006 | 93.70 |
|
||
| ^1Ag | 2 | 0.6563702 | 17.86074 | 144056.605 | 94.23 |
|
||
| ^1Ag | 3 | 0.7243528 | 19.71064 | 158977.063 | 93.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5702471 | 15.51721 | 125154.774 | 98.76 |
|
||
| ^3Ag | 2 | 0.6386915 | 17.37968 | 140176.577 | 98.03 |
|
||
| ^3Ag | 3 | 0.7160149 | 19.48376 | 157147.097 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 |
|
||
| ^1B3u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 |
|
||
| ^1B3u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 |
|
||
| ^3B3u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 |
|
||
| ^3B3u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 |
|
||
| ^1B2u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 |
|
||
| ^1B2u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 |
|
||
| ^3B2u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 |
|
||
| ^3B2u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7927267 | 21.57119 | 173983.397 | 95.24 |
|
||
| ^1B1g | 2 | 0.7966551 | 21.67809 | 174845.579 | 95.19 |
|
||
| ^1B1g | 3 | 0.9803861 | 26.67766 | 215169.873 | 69.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7846694 | 21.35194 | 172215.029 | 98.54 |
|
||
| ^3B1g | 2 | 0.7978200 | 21.70979 | 175101.247 | 98.43 |
|
||
| ^3B1g | 3 | 0.9811160 | 26.69752 | 215330.069 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6124968 | 16.66688 | 134427.499 | 94.29 |
|
||
| ^1B1u | 2 | 0.6432349 | 17.50331 | 141173.735 | 92.58 |
|
||
| ^1B1u | 3 | 0.7413894 | 20.17423 | 162716.174 | 93.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5734394 | 15.60408 | 125855.404 | 98.95 |
|
||
| ^3B1u | 2 | 0.6112157 | 16.63203 | 134146.344 | 99.09 |
|
||
| ^3B1u | 3 | 0.6399812 | 17.41477 | 140459.642 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 |
|
||
| ^1B2g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 |
|
||
| ^1B2g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 |
|
||
| ^3B2g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 |
|
||
| ^3B2g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 |
|
||
| ^1B3g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 |
|
||
| ^1B3g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 |
|
||
| ^3B3g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 |
|
||
| ^3B3g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6735900 | 18.32931 | 147835.905 | 97.02 |
|
||
| ^1Au | 2 | 0.6792443 | 18.48318 | 149076.889 | 95.75 |
|
||
| ^1Au | 3 | 1.0128131 | 27.56005 | 222286.779 | 93.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6425519 | 17.48473 | 141023.847 | 99.21 |
|
||
| ^3Au | 2 | 0.6687749 | 18.19829 | 146779.115 | 98.70 |
|
||
| ^3Au | 3 | 0.9880636 | 26.88658 | 216854.899 | 87.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2174155035
|
||
2 ^1Ag -108.1933188724
|
||
3 ^1Ag -108.1253362611
|
||
1 ^3Ag -108.2794419502
|
||
2 ^3Ag -108.2109975822
|
||
3 ^3Ag -108.1336742025
|
||
1 ^1B3u -108.2555478790
|
||
2 ^1B3u -108.2150728901
|
||
3 ^1B3u -108.0800113268
|
||
1 ^3B3u -108.3416037532
|
||
2 ^3B3u -108.2258608889
|
||
3 ^3B3u -108.0895800633
|
||
1 ^1B2u -108.2555478790
|
||
2 ^1B2u -108.2150728901
|
||
3 ^1B2u -108.0800113268
|
||
1 ^3B2u -108.3416037532
|
||
2 ^3B2u -108.2258608889
|
||
3 ^3B2u -108.0895800633
|
||
1 ^1B1g -108.0569623743
|
||
2 ^1B1g -108.0530339821
|
||
3 ^1B1g -107.8693029791
|
||
1 ^3B1g -108.0650196523
|
||
2 ^3B1g -108.0518690754
|
||
3 ^3B1g -107.8685730739
|
||
1 ^1B1u -108.2371923092
|
||
2 ^1B1u -108.2064541928
|
||
3 ^1B1u -108.1082996165
|
||
1 ^3B1u -108.2762496459
|
||
2 ^3B1u -108.2384733436
|
||
3 ^3B1u -108.2097078405
|
||
1 ^1B2g -108.3109103439
|
||
2 ^1B2g -108.1932987934
|
||
3 ^1B2g -108.0477470954
|
||
1 ^3B2g -108.3610439059
|
||
2 ^3B2g -108.1992146102
|
||
3 ^3B2g -108.0540365871
|
||
1 ^1B3g -108.3109103439
|
||
2 ^1B3g -108.1932987934
|
||
3 ^1B3g -108.0477470954
|
||
1 ^3B3g -108.3610439059
|
||
2 ^3B3g -108.1992146102
|
||
3 ^3B3g -108.0540365871
|
||
1 ^1Au -108.1760991153
|
||
2 ^1Au -108.1704447735
|
||
3 ^1Au -107.8368759688
|
||
1 ^3Au -108.2071371354
|
||
2 ^3Au -108.1809142053
|
||
3 ^3Au -107.8616254364
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 46117.970 11585.279
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:43:40 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 12 hours 48 minutes 43 seconds
|
||
Total wall time used in DALTON: 3 hours 13 minutes 7 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:43:40 2020
|
||
Host name : nazare095.cluster
|