19162 lines
927 KiB
Plaintext
19162 lines
927 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Fri Jan 24 07:44:43 2020
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Host name : nazare116
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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
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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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*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
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||
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
|
||
--------------------
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||
|
||
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 0.22 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 3.01 seconds
|
||
Total CPU time used in HERMIT: 3.58 seconds
|
||
Total wall time used in HERMIT: 1.85 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) : Fri Jan 24 07:44:45 2020
|
||
Host name : nazare116
|
||
|
||
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
|
||
-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 : 0.425 0.334
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- 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) : Fri Jan 24 07:44:45 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7076 -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 : 0.44 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:45 2020
|
||
Host name : nazare116
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.9111177117366935
|
||
Iter. 1: Coupled cluster CC2 energy : -108.9110550182637809
|
||
Iter. 2: Coupled cluster CC2 energy : -108.9130046692500287
|
||
Iter. 3: Coupled cluster CC2 energy : -108.9132025916837563
|
||
Iter. 4: Coupled cluster CC2 energy : -108.9131664649523117
|
||
Iter. 5: Coupled cluster CC2 energy : -108.9131647234767684
|
||
Iter. 6: Coupled cluster CC2 energy : -108.9131659558414782
|
||
Iter. 7: Coupled cluster CC2 energy : -108.9131658906268854
|
||
Iter. 8: Coupled cluster CC2 energy : -108.9131658529812796
|
||
Iter. 9: Coupled cluster CC2 energy : -108.9131658556497655
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.913165855650
|
||
Final 2-norm of the CC vector function: 2.53547315D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total MP2 energy: -108.9111177117
|
||
|
||
Total CC2 energy: -108.9131658556
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6335893055 17.2408420244
|
||
2 0.6583476252 17.9145501727
|
||
3 0.7233250329 19.6826753781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.279576550110463
|
||
@@ 1 2 -108.254818230463428
|
||
@@ 1 3 -108.189840822781420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6463 %
|
||
|
||
Double Excitation Contribution : 4.3537 %
|
||
|
||
||T1||/||T2|| : 4.6871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.935279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.055530 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.059290 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056727 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.059290 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056727 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | 0.046669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.195598
|
||
|
||
Printed all double excitations greater than 0.041731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3097 %
|
||
|
||
Double Excitation Contribution : 3.6903 %
|
||
|
||
||T1||/||T2|| : 5.1086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.246581 |
|
||
| 1 1 | 2 3 | 56 | | 0.223020 |
|
||
| 5 5 | 1 2 | 140 | | 0.903556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069079 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.047582 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048625 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048251 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048625 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048251 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.052369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.196275
|
||
|
||
Printed all double excitations greater than 0.038420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2924 %
|
||
|
||
Double Excitation Contribution : 4.7076 %
|
||
|
||
||T1||/||T2|| : 4.4991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.913025 |
|
||
| 5 5 | 1 2 | 140 | | -0.273911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.068290 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058488 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054677 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058488 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.195236
|
||
|
||
Printed all double excitations greater than 0.043394
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5741824726 15.6242998672
|
||
2 0.6381339409 17.3645078430
|
||
3 0.7136003449 19.4180531563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.338983383097357
|
||
@@ 1 2 -108.275031914760433
|
||
@@ 1 3 -108.199565510789839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2831 % / 0.5750 %
|
||
|
||
||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 3 | 55 | | 0.863514 |
|
||
| 5 5 | 1 2 | 140 | | 0.453936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.020039 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.020492 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.020039 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.020492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
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 : 17.3645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4237 % / 1.0437 %
|
||
|
||
||T1||/||T2|| : 8.1945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.426946 |
|
||
| 1 1 | 2 3 | 56 | | 0.415980 |
|
||
| 5 5 | 1 2 | 140 | | 0.783734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.032073 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.024394 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.024394 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | 0.024376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5178 % / 1.1886 %
|
||
|
||
||T1||/||T2|| : 7.5898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.890850 |
|
||
| 5 5 | 1 2 | 140 | | -0.372396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.026191 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028499 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.026975 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028499 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.026975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5984363547 16.2842815718
|
||
2 0.6371713824 17.3383152939
|
||
3 0.7793729375 21.2078164464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.314729500992868
|
||
@@ 2 2 -108.275994473256929
|
||
@@ 2 3 -108.133792918102912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0520 %
|
||
|
||
Double Excitation Contribution : 3.9480 %
|
||
|
||
||T1||/||T2|| : 4.9325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.948417 |
|
||
| 6 5 | 2 2 | 98 | | 0.216573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.072646 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.057801 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.056293 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.054365 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196012
|
||
|
||
Printed all double excitations greater than 0.039739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8684 %
|
||
|
||
Double Excitation Contribution : 4.1316 %
|
||
|
||
||T1||/||T2|| : 4.8170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.971132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.054979 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053751 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.055462 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053828 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195825
|
||
|
||
Printed all double excitations greater than 0.040653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7854 %
|
||
|
||
Double Excitation Contribution : 3.2146 %
|
||
|
||
||T1||/||T2|| : 5.4871
|
||
|
||
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 | 46 | | 0.966736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040002 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.048138 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062655 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196759
|
||
|
||
Printed all double excitations greater than 0.035859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5098685617 13.8742293284
|
||
2 0.6266967030 17.0532847689
|
||
3 0.7697025286 20.9446712339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.403297293970340
|
||
@@ 2 2 -108.286469152633970
|
||
@@ 2 3 -108.143463327020910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 0.6589 %
|
||
|
||
||T1||/||T2|| : 10.5879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921203 |
|
||
| 6 5 | 2 2 | 98 | | 0.360063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021920 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.024694 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024326 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3644 % / 0.9171 %
|
||
|
||
||T1||/||T2|| : 8.7771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.976019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027542 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026435 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.027502 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3310 % / 0.7545 %
|
||
|
||
||T1||/||T2|| : 9.5460
|
||
|
||
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 | 46 | | 0.962195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.021566 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024975 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5984363547 16.2842815718
|
||
2 0.6371713824 17.3383152939
|
||
3 0.7793729375 21.2078164464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.314729500992883
|
||
@@ 3 2 -108.275994473257271
|
||
@@ 3 3 -108.133792918102856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0520 %
|
||
|
||
Double Excitation Contribution : 3.9480 %
|
||
|
||
||T1||/||T2|| : 4.9325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.948417 |
|
||
| 7 5 | 2 2 | 98 | | 0.216573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056293 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.054365 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.072646 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.057801 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196012
|
||
|
||
Printed all double excitations greater than 0.039739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8684 %
|
||
|
||
Double Excitation Contribution : 4.1316 %
|
||
|
||
||T1||/||T2|| : 4.8170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.971132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.073949 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.040830 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.055462 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053828 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.054979 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053751 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | 0.046010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195825
|
||
|
||
Printed all double excitations greater than 0.040653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7854 %
|
||
|
||
Double Excitation Contribution : 3.2146 %
|
||
|
||
||T1||/||T2|| : 5.4871
|
||
|
||
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 | 54 | | 0.966736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040002 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.048138 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049442 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196759
|
||
|
||
Printed all double excitations greater than 0.035859
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5098685617 13.8742293284
|
||
2 0.6266967030 17.0532847689
|
||
3 0.7697025286 20.9446712339
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.403297293970340
|
||
@@ 3 2 -108.286469152634282
|
||
@@ 3 3 -108.143463327020868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 0.6589 %
|
||
|
||
||T1||/||T2|| : 10.5879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921203 |
|
||
| 7 5 | 2 2 | 98 | | 0.360063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.024694 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024326 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021920 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.020215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3644 % / 0.9171 %
|
||
|
||
||T1||/||T2|| : 8.7771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.976019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.024497 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027502 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026701 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027542 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3310 % / 0.7545 %
|
||
|
||
||T1||/||T2|| : 9.5460
|
||
|
||
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 | 54 | | 0.962195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.021566 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024320 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8030361498 21.8517252067
|
||
2 0.8074943714 21.9730395878
|
||
3 1.0030836201 27.2952937804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.110129705848138
|
||
@@ 4 2 -108.105671484238684
|
||
@@ 4 3 -107.910082235580646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9219 %
|
||
|
||
Double Excitation Contribution : 3.0781 %
|
||
|
||
||T1||/||T2|| : 5.6114
|
||
|
||
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 | 40 | | 0.692298 |
|
||
| 3 2 | 1 1 | 25 | | 0.692298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.036792 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043095 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040425 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040425 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043095 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9982 %
|
||
|
||
Double Excitation Contribution : 3.0018 %
|
||
|
||
||T1||/||T2|| : 5.6845
|
||
|
||
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 | 40 | | 0.692934 |
|
||
| 3 2 | 1 1 | 25 | | -0.692934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036837 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.038063 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.038063 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038063 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038063 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196975
|
||
|
||
Printed all double excitations greater than 0.034651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1545 %
|
||
|
||
Double Excitation Contribution : 3.8455 %
|
||
|
||
||T1||/||T2|| : 5.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.977705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.051136 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.052164 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051262 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | 0.043220 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.052164 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
Printed all double excitations greater than 0.039220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7948042830 21.6277247171
|
||
2 0.8084786036 21.9998219076
|
||
3 0.9888657763 26.9084065704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.118361572626767
|
||
@@ 4 2 -108.104687252069184
|
||
@@ 4 3 -107.924300079371562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2729 % / 0.6846 %
|
||
|
||
||T1||/||T2|| : 10.1708
|
||
|
||
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 | 40 | | 0.697841 |
|
||
| 3 2 | 1 1 | 25 | | 0.697841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006070 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005279 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004481 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006498 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006098 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004971 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004685 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007297 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004003 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006987 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008385 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006618 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004481 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006498 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004971 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006098 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006070 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005279 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005811 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007570 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005811 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006858 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.008095 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004267 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004685 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007297 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008385 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004003 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006987 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006618 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006858 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.008095 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004267 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.012772 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.018238 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008519 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008782 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.004880 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009227 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010398 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004707 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011946 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015155 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005626 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007041 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.007970 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.010542 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004464 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005656 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017703 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007596 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010336 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004009 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005308 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | 0.004058 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.007243 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005363 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016359 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005997 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005838 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011349 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010629 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004583 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016359 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005838 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010629 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011946 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015155 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005626 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007041 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007970 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010542 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004464 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005656 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005308 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | 0.004058 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.007243 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005363 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017703 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007596 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010336 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004009 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012772 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.018238 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008519 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008782 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.004880 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009227 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010398 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004707 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004583 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005997 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011349 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.007614 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006176 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.007614 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006176 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004850 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.004427 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004850 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.004427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.003914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9622 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 0.7526 %
|
||
|
||
||T1||/||T2|| : 9.7650
|
||
|
||
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 | 40 | | 0.699986 |
|
||
| 3 2 | 1 1 | 25 | | -0.699986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.020598 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.8335 %
|
||
|
||
||T1||/||T2|| : 9.3557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.987481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.025707 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025483 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.021392 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.025707 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021256
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6161568749 16.7664814579
|
||
2 0.6421086016 17.4726638618
|
||
3 0.7396926666 20.1280613487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.297008980700284
|
||
@@ 5 2 -108.271057254080546
|
||
@@ 5 3 -108.173473189029650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1780 %
|
||
|
||
Double Excitation Contribution : 3.8220 %
|
||
|
||
||T1||/||T2|| : 5.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.519501 |
|
||
| 5 1 | 1 3 | 57 | | 0.790470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064794 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061672 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.039144 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.039144 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055727 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.048497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.196141
|
||
|
||
Printed all double excitations greater than 0.039100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0644 %
|
||
|
||
Double Excitation Contribution : 4.9356 %
|
||
|
||
||T1||/||T2|| : 4.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.780372 |
|
||
| 1 5 | 2 2 | 145 | | -0.209975 |
|
||
| 5 1 | 1 3 | 57 | | -0.518594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.054110 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053796 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.054110 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053796 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.084887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195002
|
||
|
||
Printed all double excitations greater than 0.044433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5115 %
|
||
|
||
Double Excitation Contribution : 4.4885 %
|
||
|
||
||T1||/||T2|| : 4.6129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.938875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060698 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.055547 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060698 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.055547 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.062268 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.055269 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.054830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.195460
|
||
|
||
Printed all double excitations greater than 0.042372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5772085051 15.7066424012
|
||
2 0.6183028098 16.8248753155
|
||
3 0.6387656976 17.3816988178
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.335957350562936
|
||
@@ 5 2 -108.294863045852068
|
||
@@ 5 3 -108.274400158038731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2054 % / 0.5292 %
|
||
|
||
||T1||/||T2|| : 11.6245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.645182 |
|
||
| 5 1 | 1 3 | 57 | | 0.660477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 3 2 | 61 29 | (+) 4821 | 0.003902 |
|
||
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003459 |
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004769 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.012735 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004950 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.011198 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003779 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.013263 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004132 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007402 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005169 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008204 |
|
||
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.003530 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.013263 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008204 |
|
||
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.003530 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.008071 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007206 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006924 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008530 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.007665 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.005012 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.004866 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.005394 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007340 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005138 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011340 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014315 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005422 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.003811 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004195 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005004 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009159 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010599 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.007605 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.013786 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.003432 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005083 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003919 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004195 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011340 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005004 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014315 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005422 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.003811 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009159 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010599 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007605 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.013786 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.003432 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005083 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003919 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.010099 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006734 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.006772 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005437 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.007837 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.004210 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006149 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007007 |
|
||
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | -0.003450 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.003809 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.003864 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.008348 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.010099 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006734 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006237 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006872 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003810 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006325 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.004051 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.008063 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006227 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008478 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004905 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003776 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.012992 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005109 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007487 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.005252 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.006935 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | 0.003515 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004570 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003993 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.003993 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003810 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006325 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004051 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.012992 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005109 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007487 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.008063 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006227 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008478 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004905 |
|
||
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003776 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.005252 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.003993 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.006935 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | 0.003515 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004570 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9262
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2020 % / 0.4526 %
|
||
|
||
||T1||/||T2|| : 12.3188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.348996 |
|
||
| 6 2 | 1 1 | 85 | | -0.589417 |
|
||
| 6 2 | 2 1 | 86 | | -0.277493 |
|
||
| 7 3 | 1 1 | 101 | | -0.589417 |
|
||
| 7 3 | 2 1 | 102 | | -0.277493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.010117 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006409 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005547 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003523 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005547 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003523 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.004850 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.003738 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004687 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.004674 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.003684 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.003253 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004565 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007815 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008534 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006920 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.015405 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003237 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005640 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003726 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006154 |
|
||
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003444 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004305 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007302 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004985 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005481 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005116 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004736 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005617 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003879 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010414 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004668 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003255 |
|
||
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | 0.003444 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004305 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.015405 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003237 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005640 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003726 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006154 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007302 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.004985 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005481 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005116 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004736 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005617 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.003879 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004668 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003255 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007426 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008534 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006918 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006920 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004209 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010414 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007815 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.003431 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.006671 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.003831 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.005959 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005099 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.005959 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005099 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.004744 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.003906 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003694 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004572 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004745 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003907 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005883 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.008314 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.005164 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | -0.003908 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008224 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.005048 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005392 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003793 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.005479 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003522 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.003653 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005211 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.005476 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003520 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.003654 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.005959 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005099 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.005959 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005099 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003694 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004572 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.004744 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004745 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.003906 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.003907 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.005476 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003520 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.003654 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008224 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005048 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005212 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005883 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.008314 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005164 |
|
||
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | -0.003908 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005392 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003793 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005479 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003522 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.003653 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007426 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006918 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004209 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.003431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4730 % / 1.1387 %
|
||
|
||
||T1||/||T2|| : 7.8133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.731947 |
|
||
| 1 5 | 2 2 | 145 | | -0.259345 |
|
||
| 5 1 | 1 3 | 57 | | -0.582058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.026831 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028345 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028345 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025390
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5427540580 14.7690892032
|
||
2 0.6570668988 17.8796998336
|
||
3 0.8098917802 22.0382763993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.370411797671863
|
||
@@ 6 2 -108.256098956898697
|
||
@@ 6 3 -108.103274075457009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1923 %
|
||
|
||
Double Excitation Contribution : 3.8077 %
|
||
|
||
||T1||/||T2|| : 5.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.930582 |
|
||
| 6 1 | 2 3 | 34 | | 0.277882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.051073 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.050295 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054496 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067377 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196155
|
||
|
||
Printed all double excitations greater than 0.039027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0640 %
|
||
|
||
Double Excitation Contribution : 3.9360 %
|
||
|
||
||T1||/||T2|| : 4.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.967993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.054156 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.056752 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.056464 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.054565 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.041179 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.058416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196024
|
||
|
||
Printed all double excitations greater than 0.039679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4078 %
|
||
|
||
Double Excitation Contribution : 3.5922 %
|
||
|
||
||T1||/||T2|| : 5.1805
|
||
|
||
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 | 49 | | 0.972947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061156 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053760 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061965 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.040470 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053879 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.041662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196375
|
||
|
||
Printed all double excitations greater than 0.037906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4919474232 13.3865703449
|
||
2 0.6522670365 17.7490889370
|
||
3 0.8028954206 21.8478957714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.421218432407784
|
||
@@ 6 2 -108.260898819177072
|
||
@@ 6 3 -108.110270435012296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2508 % / 0.6665 %
|
||
|
||
||T1||/||T2|| : 10.3927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922415 |
|
||
| 6 1 | 2 3 | 34 | | 0.359077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.024296 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023956 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021405 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 0.8869 %
|
||
|
||
||T1||/||T2|| : 9.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.980660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027089 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.028188 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.028153 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027268 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.029481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 8.9287
|
||
|
||
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 | 49 | | 0.963903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030374 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026421 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023480 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.023756 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.026579 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5427540580 14.7690892032
|
||
2 0.6570668988 17.8796998336
|
||
3 0.8098917802 22.0382763993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.370411797671878
|
||
@@ 7 2 -108.256098956899038
|
||
@@ 7 3 -108.103274075457023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1923 %
|
||
|
||
Double Excitation Contribution : 3.8077 %
|
||
|
||
||T1||/||T2|| : 5.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.930582 |
|
||
| 7 1 | 2 3 | 34 | | 0.277882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067377 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054496 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.050295 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.051073 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.044743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196155
|
||
|
||
Printed all double excitations greater than 0.039027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0640 %
|
||
|
||
Double Excitation Contribution : 3.9360 %
|
||
|
||
||T1||/||T2|| : 4.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.967993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.054565 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.056464 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.056752 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.054156 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.058846 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.041179 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.058416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196024
|
||
|
||
Printed all double excitations greater than 0.039679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4078 %
|
||
|
||
Double Excitation Contribution : 3.5922 %
|
||
|
||
||T1||/||T2|| : 5.1805
|
||
|
||
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 | 57 | | 0.972947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061965 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.040470 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053879 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.041662 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053760 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196375
|
||
|
||
Printed all double excitations greater than 0.037906
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4919474232 13.3865703449
|
||
2 0.6522670365 17.7490889369
|
||
3 0.8028954206 21.8478957714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.421218432407770
|
||
@@ 7 2 -108.260898819177399
|
||
@@ 7 3 -108.110270435012254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2508 % / 0.6665 %
|
||
|
||
||T1||/||T2|| : 10.3927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922415 |
|
||
| 7 1 | 2 3 | 34 | | 0.359077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021405 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023956 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.024296 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.019728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3083 % / 0.8869 %
|
||
|
||
||T1||/||T2|| : 9.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.980660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027268 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.028153 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.028188 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027089 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.029481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 0.8532 %
|
||
|
||
||T1||/||T2|| : 8.9287
|
||
|
||
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 | 57 | | 0.963903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023480 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.023756 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.026579 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024616 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026421 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6807442913 18.5239944590
|
||
2 0.6903422423 18.7851679905
|
||
3 1.0202361387 27.7620375562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.232421564361090
|
||
@@ 8 2 -108.222823613389735
|
||
@@ 8 3 -107.892929716907318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9139 %
|
||
|
||
Double Excitation Contribution : 2.0861 %
|
||
|
||
||T1||/||T2|| : 6.8510
|
||
|
||
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 | 41 | | 0.649865 |
|
||
| 6 3 | 2 1 | 42 | | 0.254349 |
|
||
| 7 2 | 1 1 | 25 | | -0.649863 |
|
||
| 7 2 | 2 1 | 26 | | -0.254349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006606 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.005838 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008722 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006504 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006375 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006469 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007300 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007149 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.006664 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011064 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006664 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.005993 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006665 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006375 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006470 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007300 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011064 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006664 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.005994 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.007150 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.006664 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006664 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008722 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006504 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006606 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.005838 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006151 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013529 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011458 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013530 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011459 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006158 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006159 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007902 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006352 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008505 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011094 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006522 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006202 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011955 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.011957 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.005840 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.005842 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012454 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007318 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012449 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007314 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.007775 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005867 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.007773 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005866 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.005794 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006152 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013530 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011460 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013529 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011459 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006159 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006159 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011955 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007901 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.005840 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006353 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008504 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011094 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006522 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006202 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.011957 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.005842 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012449 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007315 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.007775 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005867 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012455 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007318 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007773 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005866 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.005795 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006375 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.007303 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006470 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020435 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010114 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.012379 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.006664 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006210 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.005893 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.016259 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013832 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007302 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.010109 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012449 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007225 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006212 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015804 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.005958 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013871 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006668 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008890 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009741 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025214 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014028 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012485 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.006664 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008403 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007321 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006375 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007303 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006469 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025212 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014030 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012486 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006664 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008402 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.016255 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013831 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007302 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010110 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012450 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007225 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006212 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015801 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.005958 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.013873 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006668 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020433 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010115 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012381 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.006664 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006210 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.008891 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009740 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.005894 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197903
|
||
|
||
Printed all double excitations greater than 0.005777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6154 %
|
||
|
||
Double Excitation Contribution : 2.3846 %
|
||
|
||
||T1||/||T2|| : 6.3982
|
||
|
||
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 | 41 | | 0.656576 |
|
||
| 6 3 | 2 1 | 42 | | 0.234726 |
|
||
| 7 2 | 1 1 | 25 | | 0.656571 |
|
||
| 7 2 | 2 1 | 26 | | 0.234725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007612 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008794 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006813 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.010049 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011857 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006257 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011857 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.006257 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010049 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008793 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006813 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007612 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009355 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009659 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013587 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011502 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.028937 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.016012 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015570 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006947 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.018109 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014272 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009584 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006593 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006269 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012079 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.009907 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.012638 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007277 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.009654 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.007731 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013586 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011502 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009355 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009659 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.028937 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.016012 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015570 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006948 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.018109 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.014272 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009584 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006593 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006269 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012079 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.009907 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.009654 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012638 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007277 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.007731 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006433 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007566 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006506 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021643 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.012227 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012446 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007143 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.007359 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.017230 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.014355 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007400 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.010340 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.013024 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.007465 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.006352 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016659 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006313 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014476 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006751 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009184 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010116 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.026197 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014375 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012992 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.006697 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008523 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007672 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006433 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.007566 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006506 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.026196 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014376 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012992 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.006697 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008523 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.017231 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014354 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007400 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.010341 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013024 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007465 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006352 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016659 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.006313 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.014476 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006752 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021643 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012227 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012446 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007143 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.009185 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010116 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007360 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
Printed all double excitations greater than 0.006177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3347 %
|
||
|
||
Double Excitation Contribution : 3.6653 %
|
||
|
||
||T1||/||T2|| : 5.1267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.950477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.050387 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.051855 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.051855 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.050388 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.047916 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.042099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038290
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6489292894 17.6582642192
|
||
2 0.6809272434 18.5289728388
|
||
3 1.0071518211 27.4059951604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.264236566242602
|
||
@@ 8 2 -108.232238612264652
|
||
@@ 8 3 -107.906014034597234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1565 % / 0.4269 %
|
||
|
||
||T1||/||T2|| : 13.0540
|
||
|
||
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 | 41 | | 0.639885 |
|
||
| 6 3 | 2 1 | 42 | | 0.284022 |
|
||
| 7 2 | 1 1 | 25 | | 0.639878 |
|
||
| 7 2 | 2 1 | 26 | | 0.284019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003202 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003764 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003103 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003381 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003186 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004045 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003381 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008346 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004045 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007628 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003227 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003186 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003625 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003764 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003103 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003202 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006316 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005552 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004444 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004582 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.003500 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004065 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005245 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003156 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005180 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005812 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006045 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003963 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003493 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003210 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005550 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003241 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003731 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004444 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004582 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006316 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005552 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005180 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003500 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004065 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005245 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003156 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005550 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003240 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003730 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005812 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006045 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003963 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003493 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003210 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003459 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003392 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003120 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004678 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003444 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003191 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009465 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004787 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005785 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003284 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006795 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007343 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004688 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006467 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003536 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003441 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.004859 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005289 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005767 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003399 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007225 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006494 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003238 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004246 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003207 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004493 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011727 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005836 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006098 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003655 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003290 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003459 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003392 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003120 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004678 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003444 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003191 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011726 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005837 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006099 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003655 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006795 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007343 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004688 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006467 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003536 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003441 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004859 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005289 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005767 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003399 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007225 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.006494 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003238 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008345 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009464 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004787 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007628 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005785 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003284 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003227 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004246 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003206 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004492 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003625 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.5658 %
|
||
|
||
||T1||/||T2|| : 11.4296
|
||
|
||
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 | 41 | | -0.654159 |
|
||
| 6 3 | 2 1 | 42 | | -0.256235 |
|
||
| 7 2 | 1 1 | 25 | | 0.654166 |
|
||
| 7 2 | 2 1 | 26 | | 0.256237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003804 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003910 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003601 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003674 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004672 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004495 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003601 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003676 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008691 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004495 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008494 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003583 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004672 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.004471 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003910 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003804 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004712 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004809 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004711 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004809 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014259 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008060 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007848 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.003713 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008562 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009062 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005124 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007208 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.005124 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004994 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006172 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004947 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006340 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004051 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003552 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003877 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004945 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004712 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004809 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004712 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004809 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014259 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008060 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007848 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.003713 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009062 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007208 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004994 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003877 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004947 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004945 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006170 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.006340 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004051 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003551 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.003702 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003601 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004978 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003675 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010389 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005987 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005989 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003548 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003517 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007414 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008181 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004967 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006960 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003675 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003554 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005088 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005682 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006263 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003635 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007952 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.006979 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004474 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003647 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004904 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012580 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006164 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006522 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003807 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003702 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003601 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004978 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.003675 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.012581 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006164 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006521 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003807 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.007412 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.008176 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004967 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006960 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003676 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.003555 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005089 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005682 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.006263 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003635 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007948 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006980 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008692 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.010390 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005987 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008494 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005989 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003548 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.003583 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004474 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003648 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004905 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.003518 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.004471 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.003486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.8154 %
|
||
|
||
||T1||/||T2|| : 9.5274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.910831 |
|
||
| 6 3 | 2 1 | 42 | | 0.229512 |
|
||
| 7 2 | 2 1 | 26 | | 0.229508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | 0.023551 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.024399 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.024399 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | 0.023551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020877
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.9131658556497655
|
||
Iter. 1: Coupled cluster CCSD energy : -108.9165597216256458
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9215739908503338
|
||
Iter. 3: Coupled cluster CCSD energy : -108.9216092732208949
|
||
Iter. 4: Coupled cluster CCSD energy : -108.9216380496995384
|
||
Iter. 5: Coupled cluster CCSD energy : -108.9216482286980323
|
||
Iter. 6: Coupled cluster CCSD energy : -108.9216503591554073
|
||
Iter. 7: Coupled cluster CCSD energy : -108.9216505400991792
|
||
Iter. 8: Coupled cluster CCSD energy : -108.9216505069593666
|
||
Iter. 9: Coupled cluster CCSD energy : -108.9216505065460154
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.921650506546
|
||
Final 2-norm of the CC vector function: 5.44562518D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total RSTAR energy: -108.9131658556
|
||
|
||
Total CCSD energy: -108.9216505065
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.6366796944 17.3249357836
|
||
2 0.6581531869 17.9092592369
|
||
3 0.7283519855 19.8194657169
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.284970812123817
|
||
@@ 1 2 -108.263497319677128
|
||
@@ 1 3 -108.193298521068954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1191 %
|
||
|
||
Double Excitation Contribution : 4.8809 %
|
||
|
||
||T1||/||T2|| : 4.4145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.946121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.059052 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.058968 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059199 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.058968 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.195058
|
||
|
||
Printed all double excitations greater than 0.044186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3909 %
|
||
|
||
Double Excitation Contribution : 4.6091 %
|
||
|
||
||T1||/||T2|| : 4.5493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.279424 |
|
||
| 5 5 | 1 2 | 140 | | 0.898893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.073428 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.049950 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.049077 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.051324 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.049077 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.051324 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.048648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8138 %
|
||
|
||
Double Excitation Contribution : 5.1862 %
|
||
|
||
||T1||/||T2|| : 4.2758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.890492 |
|
||
| 5 5 | 1 2 | 140 | | -0.321537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.071724 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.058028 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.056614 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.058028 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.056614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.194745
|
||
|
||
Printed all double excitations greater than 0.045546
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5728833601 15.5889492205
|
||
2 0.6407606425 17.4359840297
|
||
3 0.7196095299 19.5815713984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.348767146397293
|
||
@@ 1 2 -108.280889864047140
|
||
@@ 1 3 -108.202040976678717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2723 % / 0.7166 %
|
||
|
||
||T1||/||T2|| : 10.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.851996 |
|
||
| 5 5 | 1 2 | 140 | | 0.472019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.021253 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022190 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.021253 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 1.2087 %
|
||
|
||
||T1||/||T2|| : 8.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.439062 |
|
||
| 1 1 | 2 3 | 56 | | 0.462740 |
|
||
| 5 5 | 1 2 | 140 | | 0.749066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.034142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3842 % / 1.3158 %
|
||
|
||
||T1||/||T2|| : 7.6041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.863839 |
|
||
| 5 5 | 1 2 | 140 | | -0.415585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.029586 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.028042 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.027735 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.028042 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.027735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198293
|
||
|
||
|
||
Printed all double excitations greater than 0.026077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5947300508 16.1834279135
|
||
2 0.6380278309 17.3616204421
|
||
3 0.7761781376 21.1208815185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.326920455747910
|
||
@@ 2 2 -108.283622675690225
|
||
@@ 2 3 -108.145472368914270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4713 %
|
||
|
||
Double Excitation Contribution : 5.5287 %
|
||
|
||
||T1||/||T2|| : 4.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.937447 |
|
||
| 6 5 | 2 2 | 98 | | 0.222089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.094391 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.069768 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.061586 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.058805 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.048641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194393
|
||
|
||
Printed all double excitations greater than 0.047026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2328 %
|
||
|
||
Double Excitation Contribution : 4.7672 %
|
||
|
||
||T1||/||T2|| : 4.4695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.966378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.056706 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057453 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.057570 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195175
|
||
|
||
Printed all double excitations greater than 0.043668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1023 %
|
||
|
||
Double Excitation Contribution : 3.8977 %
|
||
|
||
||T1||/||T2|| : 4.9655
|
||
|
||
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 | 46 | | 0.963327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.042928 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.053009 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058014 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043736 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.040835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5074202119 13.8076063424
|
||
2 0.6265334302 17.0488418901
|
||
3 0.7659381681 20.8422377726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.414230294626478
|
||
@@ 2 2 -108.295117076327102
|
||
@@ 2 3 -108.155712338470622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.9052 %
|
||
|
||
||T1||/||T2|| : 9.5055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.917941 |
|
||
| 6 5 | 2 2 | 98 | | 0.363895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023599 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029671 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028413 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 1.1037 %
|
||
|
||
||T1||/||T2|| : 8.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.974208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.029013 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028440 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.028743 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2922 % / 0.9366 %
|
||
|
||
||T1||/||T2|| : 8.9656
|
||
|
||
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 | 46 | | 0.962176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.022385 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022704 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5947300508 16.1834279135
|
||
2 0.6380278309 17.3616204421
|
||
3 0.7761781376 21.1208815185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.326920455747896
|
||
@@ 3 2 -108.283622675690552
|
||
@@ 3 3 -108.145472368914298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4713 %
|
||
|
||
Double Excitation Contribution : 5.5287 %
|
||
|
||
||T1||/||T2|| : 4.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.937447 |
|
||
| 7 5 | 2 2 | 98 | | 0.222089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.048641 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.061586 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058805 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.094391 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.069768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194393
|
||
|
||
Printed all double excitations greater than 0.047026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2328 %
|
||
|
||
Double Excitation Contribution : 4.7672 %
|
||
|
||
||T1||/||T2|| : 4.4695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.966378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.079615 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.045393 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.057570 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057520 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.056706 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.057453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195175
|
||
|
||
Printed all double excitations greater than 0.043668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1023 %
|
||
|
||
Double Excitation Contribution : 3.8977 %
|
||
|
||
||T1||/||T2|| : 4.9655
|
||
|
||
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 | 54 | | 0.963327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.042928 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.053009 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043736 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058014 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.040835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5074202119 13.8076063424
|
||
2 0.6265334302 17.0488418901
|
||
3 0.7659381681 20.8422377726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.414230294626478
|
||
@@ 3 2 -108.295117076327401
|
||
@@ 3 3 -108.155712338470664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1894 % / 0.9052 %
|
||
|
||
||T1||/||T2|| : 9.5055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.917941 |
|
||
| 7 5 | 2 2 | 98 | | 0.363895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029671 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028413 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023599 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.023793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 1.1037 %
|
||
|
||
||T1||/||T2|| : 8.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.974208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.027459 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028743 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028684 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.029013 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.028440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2922 % / 0.9366 %
|
||
|
||
||T1||/||T2|| : 8.9656
|
||
|
||
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 | 54 | | 0.962176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.022385 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022704 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.7985949511 21.7308740434
|
||
2 0.8025961153 21.8397512590
|
||
3 0.9940869509 27.0504819587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.123055555412023
|
||
@@ 4 2 -108.119054391241605
|
||
@@ 4 3 -107.927563555660655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2508 %
|
||
|
||
Double Excitation Contribution : 3.7492 %
|
||
|
||
||T1||/||T2|| : 5.0668
|
||
|
||
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 | 40 | | 0.689607 |
|
||
| 3 2 | 1 1 | 25 | | 0.689607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.039225 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040155 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040155 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.039225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196215
|
||
|
||
Printed all double excitations greater than 0.038726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2534 %
|
||
|
||
Double Excitation Contribution : 3.7466 %
|
||
|
||
||T1||/||T2|| : 5.0686
|
||
|
||
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 | 40 | | 0.689938 |
|
||
| 3 2 | 1 1 | 25 | | -0.689938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.008840 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.008840 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013068 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.013155 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012537 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.011977 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013068 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.013155 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.011976 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.017507 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.018052 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028100 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.023710 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013068 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.011976 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.013155 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012537 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013068 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.011977 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.013155 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.011503 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.011503 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.011503 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.011503 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.020696 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011954 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.017507 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028100 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.018052 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.023710 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.020696 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011954 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | 0.009801 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038511 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.016940 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | 0.009801 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | 16610 | -0.008168 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022817 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | 0.008927 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.032808 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.014277 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.023944 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012953 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | -0.009801 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.034841 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015298 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.018980 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | 0.008906 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009320 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.034841 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011774 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.020152 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.034841 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011774 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | -0.020152 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.032808 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.014277 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.023944 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012953 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009320 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.034841 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015298 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | -0.018980 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | -0.008906 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038511 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.016940 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | 0.009801 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | 19115 | 0.008168 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022817 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | -0.008927 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.008249 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009399 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.026978 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.023784 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | 0.008622 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.008249 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009399 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.026978 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.023784 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | -0.008622 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010370 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | -0.008827 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010370 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | 0.008827 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.008719 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.010192 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.010237 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.010192 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.008719 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.010192 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.010237 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.010192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.196218
|
||
|
||
Printed all double excitations greater than 0.007742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2230 %
|
||
|
||
Double Excitation Contribution : 7.7770 %
|
||
|
||
||T1||/||T2|| : 3.4436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.957846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.066617 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | 0.061560 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.121217 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.062423 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.062423 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.058681 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.056721 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.058681 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.056721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.192066
|
||
|
||
Printed all double excitations greater than 0.055774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.7900390251 21.4980554518
|
||
2 0.8036063355 21.8672407476
|
||
3 0.9842750529 26.7834866335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.131611481484612
|
||
@@ 4 2 -108.118044171091142
|
||
@@ 4 3 -107.937375453619765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2552 % / 0.8685 %
|
||
|
||
||T1||/||T2|| : 9.3804
|
||
|
||
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 | 40 | | 0.697045 |
|
||
| 3 2 | 1 1 | 25 | | 0.697045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005568 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005941 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006620 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006581 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005890 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004407 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008359 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | 0.004306 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008812 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012856 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011132 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006620 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005890 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006581 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005568 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005941 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.005932 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.006709 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.005932 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.007664 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010516 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005704 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004898 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004407 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008359 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.012856 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004306 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008812 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011132 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.007664 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010516 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.004898 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005704 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.013139 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.019986 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.007923 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.008476 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005024 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009365 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011629 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004546 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012311 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016779 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005490 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007420 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.008293 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.012120 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006529 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016279 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007968 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009574 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004705 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006246 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004757 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.014905 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005131 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.005794 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009357 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009940 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.014905 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005794 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009940 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012311 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016779 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005490 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007420 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008293 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012120 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006529 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006246 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004757 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016279 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007968 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009574 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004705 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013139 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019986 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007923 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008476 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005024 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009365 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011629 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004546 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005131 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009357 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004627 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013296 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011641 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004627 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013296 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011641 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005016 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004329 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005016 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004329 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.004777 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005566 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005255 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.004777 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005566 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.004240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 0.9438 %
|
||
|
||
||T1||/||T2|| : 9.0415
|
||
|
||
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 | 40 | | 0.699062 |
|
||
| 3 2 | 1 1 | 25 | | -0.699062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005850 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004503 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004503 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005744 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006110 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005744 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006110 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004860 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.008924 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.004478 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009165 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.013824 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.011968 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.005744 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006110 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005744 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006110 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.004825 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005616 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.004964 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005616 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008206 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010984 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006018 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004929 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004860 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008924 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013824 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.004478 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009165 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011968 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008206 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010984 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004929 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006018 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005035 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013036 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020194 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007713 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008378 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005035 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009353 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011623 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | -0.004555 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.012191 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.016832 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.005445 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.007434 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008234 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012181 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006588 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005035 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018914 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008141 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009816 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004757 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006356 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004751 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.016191 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005313 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005630 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010524 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.010052 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016191 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005630 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010052 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012191 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016832 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005445 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007434 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008234 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012181 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006588 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006356 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004751 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018914 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008141 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009816 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004757 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013036 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020194 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007713 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008378 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005035 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009353 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011623 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004555 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005313 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010524 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004553 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.013217 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.011943 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004553 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.013217 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.011943 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005034 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004464 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005034 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004464 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.005527 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.005911 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006660 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005527 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005911 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.004397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.1458 %
|
||
|
||
||T1||/||T2|| : 8.3881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.985782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.024046 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029773 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.029171 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029773 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.029171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.6154956839 16.7484895338
|
||
2 0.6461559511 17.5827978436
|
||
3 0.7428888076 20.2150327682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.306154822658698
|
||
@@ 5 2 -108.275494555495953
|
||
@@ 5 3 -108.178761698969438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3329 %
|
||
|
||
Double Excitation Contribution : 4.6671 %
|
||
|
||
||T1||/||T2|| : 4.5196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.582714 |
|
||
| 5 1 | 1 3 | 57 | | 0.734186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068692 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059941 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.057662 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.063983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3706 %
|
||
|
||
Double Excitation Contribution : 5.6294 %
|
||
|
||
||T1||/||T2|| : 4.0944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.719093 |
|
||
| 1 5 | 2 2 | 145 | | -0.259803 |
|
||
| 5 1 | 1 3 | 57 | | -0.577233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.051515 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.053071 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.051515 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.053071 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.074665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194289
|
||
|
||
Printed all double excitations greater than 0.047453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7403 %
|
||
|
||
Double Excitation Contribution : 5.2597 %
|
||
|
||
||T1||/||T2|| : 4.2441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.920286 |
|
||
| 5 1 | 1 3 | 57 | | -0.209192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.060548 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.058206 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.060548 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.058206 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.067548 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.048934 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.058831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.194669
|
||
|
||
Printed all double excitations greater than 0.045868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.5748852908 15.6434245257
|
||
2 0.6127331259 16.6733165074
|
||
3 0.6422147855 17.4755532732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.346765215705588
|
||
@@ 5 2 -108.308917380631883
|
||
@@ 5 3 -108.279435721060807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.6792 %
|
||
|
||
||T1||/||T2|| : 10.7973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.652481 |
|
||
| 5 1 | 1 3 | 57 | | 0.634451 |
|
||
| 6 2 | 1 1 | 85 | | 0.201323 |
|
||
| 7 3 | 1 1 | 101 | | 0.201323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004219 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013950 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003940 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.012061 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | 0.003796 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.012787 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007518 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005331 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.008235 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.012787 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.008235 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.009949 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.007803 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006793 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009223 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.008695 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004426 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005786 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004412 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007114 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005075 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.011003 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.014740 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005886 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004153 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004762 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.005979 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.008257 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.012617 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006394 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.016123 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.005860 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004627 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004762 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.011003 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.005979 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.014740 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005886 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004153 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.008257 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.012617 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006394 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.016123 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.005860 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004627 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011756 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.007888 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.007461 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005516 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009118 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005073 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.003807 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.005856 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.006902 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004335 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.008184 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.009576 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011756 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.007888 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004049 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006254 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004145 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006196 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004362 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.010670 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.008239 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005839 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009135 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006304 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.008137 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.011856 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004324 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006877 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.007197 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.004852 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007625 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004852 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004428 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004428 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004362 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.010670 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.008239 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.011856 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004324 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.006877 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005839 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009135 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006304 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.008137 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.007197 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.004852 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004428 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007625 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004852 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.003689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1805 % / 0.5756 %
|
||
|
||
||T1||/||T2|| : 11.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.333626 |
|
||
| 6 2 | 1 1 | 85 | | -0.584681 |
|
||
| 6 2 | 2 1 | 86 | | -0.278314 |
|
||
| 7 3 | 1 1 | 101 | | -0.584681 |
|
||
| 7 3 | 2 1 | 102 | | -0.278314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.009181 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.006778 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004670 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.004670 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.006119 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004200 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004355 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005311 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004399 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004180 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007293 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007564 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006048 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.014417 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006216 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004244 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005561 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003700 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004645 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.007961 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.005305 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005478 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004710 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004866 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004368 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010058 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003689 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003700 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.014417 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006216 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004244 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005561 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.004645 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.007961 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.005305 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005478 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004710 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.004866 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004368 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003689 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006778 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007564 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006941 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006048 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004362 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010058 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007293 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003503 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006545 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005744 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.006545 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005743 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003963 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003963 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.006681 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.004491 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.005568 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004008 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005645 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006574 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006682 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006171 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.005568 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009992 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.006692 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009543 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007239 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004597 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005117 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005874 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004950 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006654 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004909 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003930 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004530 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003740 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.004956 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006652 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004908 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004532 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003741 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.006545 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005743 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006545 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005744 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003963 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003963 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004491 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004008 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005645 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.006681 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006574 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006682 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.005568 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006171 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.005568 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006652 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004908 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004532 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003741 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007239 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004597 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.004957 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009992 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.006692 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009543 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005117 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005874 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004950 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006654 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004909 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003930 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004530 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003740 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006778 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006941 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004362 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.199243
|
||
|
||
|
||
Printed all double excitations greater than 0.003478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3372 % / 1.3294 %
|
||
|
||
||T1||/||T2|| : 7.6814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.706449 |
|
||
| 1 5 | 2 2 | 145 | | -0.312369 |
|
||
| 5 1 | 1 3 | 57 | | -0.600810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.028257 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.025895 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.028257 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.025895 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.5409658263 14.7204289452
|
||
2 0.6569137961 17.8755336975
|
||
3 0.8088499549 22.0099268907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.380684680199394
|
||
@@ 6 2 -108.264736710482381
|
||
@@ 6 3 -108.112800551656733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0926 %
|
||
|
||
Double Excitation Contribution : 4.9074 %
|
||
|
||
||T1||/||T2|| : 4.4020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.922284 |
|
||
| 6 1 | 2 3 | 34 | | 0.284073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054381 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.052946 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064182 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084217 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.045733 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1689 %
|
||
|
||
Double Excitation Contribution : 4.8311 %
|
||
|
||
||T1||/||T2|| : 4.4384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.962101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.058190 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.059036 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.058050 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.058573 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046720 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.063056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195109
|
||
|
||
Printed all double excitations greater than 0.043959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8490 %
|
||
|
||
Double Excitation Contribution : 4.1510 %
|
||
|
||
||T1||/||T2|| : 4.8053
|
||
|
||
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 | 49 | | 0.968981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052417 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.044612 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.063775 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.044969 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.053282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.4903745456 13.3437701669
|
||
2 0.6506489065 17.7050573807
|
||
3 0.8019584358 21.8223991158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.431275960955389
|
||
@@ 6 2 -108.271001600042439
|
||
@@ 6 3 -108.119692070790904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.8565 %
|
||
|
||
||T1||/||T2|| : 9.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.918941 |
|
||
| 6 1 | 2 3 | 34 | | 0.364880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.028844 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027713 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022541 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 1.1763 %
|
||
|
||
||T1||/||T2|| : 8.3954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.977976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029375 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.029680 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.029988 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029533 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.9970 %
|
||
|
||
||T1||/||T2|| : 8.6770
|
||
|
||
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 | 49 | | 0.965849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024664 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026257 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023642 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.027406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.5409658263 14.7204289452
|
||
2 0.6569137961 17.8755336975
|
||
3 0.8088499549 22.0099268907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.380684680199394
|
||
@@ 7 2 -108.264736710482680
|
||
@@ 7 3 -108.112800551656619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0926 %
|
||
|
||
Double Excitation Contribution : 4.9074 %
|
||
|
||
||T1||/||T2|| : 4.4020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.922284 |
|
||
| 7 1 | 2 3 | 34 | | 0.284073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084217 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.045733 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064182 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.052946 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054381 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.048259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1689 %
|
||
|
||
Double Excitation Contribution : 4.8311 %
|
||
|
||
||T1||/||T2|| : 4.4384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.962101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.058573 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.058050 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.059036 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.058190 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.051761 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046720 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.063056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.195109
|
||
|
||
Printed all double excitations greater than 0.043959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8490 %
|
||
|
||
Double Excitation Contribution : 4.1510 %
|
||
|
||
||T1||/||T2|| : 4.8053
|
||
|
||
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 | 57 | | 0.968981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.041403 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.063775 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.044969 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.053282 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.044612 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.4903745456 13.3437701669
|
||
2 0.6506489065 17.7050573807
|
||
3 0.8019584358 21.8223991158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.431275960955389
|
||
@@ 7 2 -108.271001600042737
|
||
@@ 7 3 -108.119692070790919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.8565 %
|
||
|
||
||T1||/||T2|| : 9.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.918941 |
|
||
| 7 1 | 2 3 | 34 | | 0.364880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022541 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027713 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.028844 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.020848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 1.1763 %
|
||
|
||
||T1||/||T2|| : 8.3954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.977976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029533 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.029988 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.029680 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029375 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.036447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3138 % / 0.9970 %
|
||
|
||
||T1||/||T2|| : 8.6770
|
||
|
||
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 | 57 | | 0.965849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024664 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023642 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.027406 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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 0.6765716490 18.4104510858
|
||
2 0.6833642366 18.5952867961
|
||
3 1.0146803559 27.6108570146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.245078857573588
|
||
@@ 8 2 -108.238286269995527
|
||
@@ 8 3 -107.906970150651091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4344 %
|
||
|
||
Double Excitation Contribution : 2.5656 %
|
||
|
||
||T1||/||T2|| : 6.1626
|
||
|
||
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 | 41 | | 0.646558 |
|
||
| 6 3 | 2 1 | 42 | | 0.257895 |
|
||
| 7 2 | 1 1 | 25 | | -0.646558 |
|
||
| 7 2 | 2 1 | 26 | | -0.257895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006509 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009225 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006724 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007756 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008126 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011056 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008787 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.011595 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008787 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006641 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009330 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007073 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007756 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008126 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011056 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.011595 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008787 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006641 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008787 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009330 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007073 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009225 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006724 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006509 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006596 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014310 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012826 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014310 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012827 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007727 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007727 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.011223 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010846 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008481 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013352 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006689 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015552 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015553 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009078 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009079 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014971 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009728 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014967 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009725 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009713 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007125 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.009709 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007122 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008060 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007090 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006596 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014310 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012827 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014310 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012826 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007727 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007727 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015552 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.011223 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009078 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010846 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008481 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013352 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006689 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015553 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009079 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014967 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009725 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009713 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007125 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014971 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009728 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.009709 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007122 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008060 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007090 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007756 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008127 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.016800 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010251 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010018 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008787 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007166 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.015579 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014425 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011057 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.011011 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.012652 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007267 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006662 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.016264 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.015162 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009333 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010071 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007071 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009806 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.023396 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015613 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010438 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008787 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010295 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006534 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007756 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008127 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023396 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015613 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010438 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008787 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010295 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.015579 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014425 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011057 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.011011 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.012652 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007267 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006662 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.016264 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015162 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009333 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.016800 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010251 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010018 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008787 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007166 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010071 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007071 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009806 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.197418
|
||
|
||
Printed all double excitations greater than 0.006407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5244 %
|
||
|
||
Double Excitation Contribution : 3.4756 %
|
||
|
||
||T1||/||T2|| : 5.2700
|
||
|
||
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 | 41 | | 0.650702 |
|
||
| 6 3 | 2 1 | 42 | | 0.239232 |
|
||
| 7 2 | 1 1 | 25 | | 0.650702 |
|
||
| 7 2 | 2 1 | 26 | | 0.239232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049998 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196494
|
||
|
||
Printed all double excitations greater than 0.037286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7177 %
|
||
|
||
Double Excitation Contribution : 5.2823 %
|
||
|
||
||T1||/||T2|| : 4.2345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.944377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.055875 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.057789 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.057789 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.055875 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.049541 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.053184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.194646
|
||
|
||
Printed all double excitations greater than 0.045967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.6440686261 17.5259988427
|
||
2 0.6729283813 18.3113127301
|
||
3 0.9989388366 27.1825084836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.277581880436244
|
||
@@ 8 2 -108.248722125218379
|
||
@@ 8 3 -107.922711669995039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1374 % / 0.5387 %
|
||
|
||
||T1||/||T2|| : 12.1204
|
||
|
||
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 | 41 | | 0.637696 |
|
||
| 6 3 | 2 1 | 42 | | 0.288089 |
|
||
| 7 2 | 1 1 | 25 | | 0.637696 |
|
||
| 7 2 | 2 1 | 26 | | 0.288089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003377 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003823 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003566 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.003915 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006547 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.003915 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006409 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003388 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003823 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003566 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003377 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003295 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007087 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006414 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004341 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005063 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004119 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003472 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005427 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004141 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004385 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006526 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007356 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004421 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003376 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005057 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004524 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004442 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005727 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005394 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004308 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.003315 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004009 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007028 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004589 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004733 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003592 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003672 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003295 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004341 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005063 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007087 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006414 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004119 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003472 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007356 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005427 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004421 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004141 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004385 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006526 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003376 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007028 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004589 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004733 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003592 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.005057 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.004524 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004442 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005727 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005394 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004308 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.003315 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004009 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003672 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003958 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004126 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004030 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008014 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004923 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004808 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004447 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003462 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006153 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.007048 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.004134 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006810 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005458 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005312 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.004997 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.005891 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003491 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007484 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007156 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004694 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.004875 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003510 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004794 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011503 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006453 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005544 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004375 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003958 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004126 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004030 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.011503 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006453 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005544 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004375 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006153 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.007048 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004134 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006810 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005458 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005312 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004997 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005891 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003491 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007484 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007156 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004694 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006547 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008014 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004923 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006409 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004808 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004447 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003462 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.004875 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003510 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004794 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.003289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.8797 %
|
||
|
||
||T1||/||T2|| : 9.7132
|
||
|
||
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 | 41 | | -0.650492 |
|
||
| 6 3 | 2 1 | 42 | | -0.262415 |
|
||
| 7 2 | 1 1 | 25 | | 0.650492 |
|
||
| 7 2 | 2 1 | 26 | | 0.262415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025512 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 1.8436 %
|
||
|
||
||T1||/||T2|| : 6.9086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.940083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.030446 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.030446 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.045388 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.029329 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.045388 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.029329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
|
||
Printed all single excitations greater than 0.197937
|
||
|
||
|
||
Printed all double excitations greater than 0.028651
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.9216505065460154
|
||
Iter. 1: Coupled cluster CC3 energy : -108.9342525365249799
|
||
Iter. 2: Coupled cluster CC3 energy : -108.9341736865546295
|
||
Iter. 3: Coupled cluster CC3 energy : -108.9344266643611121
|
||
Iter. 4: Coupled cluster CC3 energy : -108.9344268644149452
|
||
Iter. 5: Coupled cluster CC3 energy : -108.9344254549339723
|
||
Iter. 6: Coupled cluster CC3 energy : -108.9344256369547992
|
||
Iter. 7: Coupled cluster CC3 energy : -108.9344257466943162
|
||
Iter. 8: Coupled cluster CC3 energy : -108.9344257368331057
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.934425736833
|
||
Final 2-norm of the CC vector function: 7.65624115D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
|
||
Total RSTAR energy: -108.9216505065
|
||
|
||
Total CC3 energy: -108.9344257368
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.728352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6329563500 17.2236184290
|
||
2 0.6561492630 17.8547296956
|
||
3 0.7249467115 19.7268034997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.301469386797436
|
||
@@ 1 2 -108.278276473796041
|
||
@@ 1 3 -108.209479025283386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6555 %
|
||
|
||
Double Excitation Contribution : 6.3445 %
|
||
|
||
||T1||/||T2|| : 3.8421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.939276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.193552
|
||
|
||
Printed all double excitations greater than 0.050377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2257 %
|
||
|
||
Double Excitation Contribution : 5.7743 %
|
||
|
||
||T1||/||T2|| : 4.0396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.282935 |
|
||
| 5 5 | 1 2 | 140 | | 0.894491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085091 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059154 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058547 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059154 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058547 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.194140
|
||
|
||
Printed all double excitations greater than 0.048060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2260 %
|
||
|
||
Double Excitation Contribution : 6.7740 %
|
||
|
||
||T1||/||T2|| : 3.7097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.883433 |
|
||
| 5 5 | 1 2 | 140 | | -0.319824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086758 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063568 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052054
|
||
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= 0.724947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632952 17.223495
|
||
2 0.656147 17.854658
|
||
3 0.724944 19.726725
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.209481892552816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6554 %
|
||
|
||
Double Excitation Contribution : 6.3446 %
|
||
|
||
||T1||/||T2|| : 3.8421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.939276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072901 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.070169 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066828 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.070169 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.193551
|
||
|
||
Printed all double excitations greater than 0.050377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2257 %
|
||
|
||
Double Excitation Contribution : 5.7743 %
|
||
|
||
||T1||/||T2|| : 4.0396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.282916 |
|
||
| 5 5 | 1 2 | 140 | | 0.894489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.085093 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057702 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059153 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058546 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059153 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058546 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.194140
|
||
|
||
Printed all double excitations greater than 0.048059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2260 %
|
||
|
||
Double Excitation Contribution : 6.7740 %
|
||
|
||
||T1||/||T2|| : 3.7098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.883439 |
|
||
| 5 5 | 1 2 | 140 | | -0.319808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.086759 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.068403 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.063569 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.068403 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.063569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052054
|
||
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= 0.656147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632986 17.224427
|
||
2 0.656157 17.854933
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.278269013105358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6938 %
|
||
|
||
Double Excitation Contribution : 6.3062 %
|
||
|
||
||T1||/||T2|| : 3.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.939542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072471 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069887 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066676 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069887 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193591
|
||
|
||
Printed all double excitations greater than 0.050224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2566 %
|
||
|
||
Double Excitation Contribution : 5.7434 %
|
||
|
||
||T1||/||T2|| : 4.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.282896 |
|
||
| 5 5 | 1 2 | 140 | | 0.894658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.084720 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057464 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.058899 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.058401 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.058899 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.058401 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.053810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194172
|
||
|
||
Printed all double excitations greater than 0.047931
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.632986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632996 17.224705
|
||
|
||
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 -108.301429471134483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7055 %
|
||
|
||
Double Excitation Contribution : 6.2945 %
|
||
|
||
||T1||/||T2|| : 3.8584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.939604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.072339 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.069801 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.066629 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.069801 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.066629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.193603
|
||
|
||
Printed all double excitations greater than 0.050178
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.719610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5708561915 15.5337871557
|
||
2 0.6388328896 17.3835272061
|
||
3 0.7165275512 19.4977064933
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.363569545326314
|
||
@@ 1 2 -108.295592847186811
|
||
@@ 1 3 -108.217898185612171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3568 % / 0.8854 %
|
||
|
||
||T1||/||T2|| : 8.9162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.855048 |
|
||
| 5 5 | 1 2 | 140 | | 0.464491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024861 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024827 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024861 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4114 % / 1.5780 %
|
||
|
||
||T1||/||T2|| : 7.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.422059 |
|
||
| 1 1 | 2 3 | 56 | | 0.460357 |
|
||
| 5 5 | 1 2 | 140 | | 0.757164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5132 % / 1.7523 %
|
||
|
||
||T1||/||T2|| : 6.5681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.863724 |
|
||
| 5 5 | 1 2 | 140 | | -0.412217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033205 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033205 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.197722
|
||
|
||
|
||
Printed all double excitations greater than 0.030103
|
||
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= 0.716528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570852 15.533676
|
||
2 0.638824 17.383289
|
||
3 0.716518 19.497434
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.217908215168308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3568 % / 0.8855 %
|
||
|
||
||T1||/||T2|| : 8.9161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.855060 |
|
||
| 5 5 | 1 2 | 140 | | 0.464470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024862 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024828 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024862 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4114 % / 1.5780 %
|
||
|
||
||T1||/||T2|| : 7.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.422045 |
|
||
| 1 1 | 2 3 | 56 | | 0.460332 |
|
||
| 5 5 | 1 2 | 140 | | 0.757187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.042051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5132 % / 1.7523 %
|
||
|
||
||T1||/||T2|| : 6.5681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.863741 |
|
||
| 5 5 | 1 2 | 140 | | -0.412189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035170 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.033206 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | -0.031265 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.033206 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | -0.031265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.197722
|
||
|
||
|
||
Printed all double excitations greater than 0.030103
|
||
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= 0.638824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570866 15.534061
|
||
2 0.638836 17.383602
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.295590086047710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3545 % / 0.8816 %
|
||
|
||
||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 3 | 55 | | 0.855062 |
|
||
| 5 5 | 1 2 | 140 | | 0.464540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024778 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024781 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024778 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4085 % / 1.5675 %
|
||
|
||
||T1||/||T2|| : 7.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.422368 |
|
||
| 1 1 | 2 3 | 56 | | 0.460287 |
|
||
| 5 5 | 1 2 | 140 | | 0.757128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | -0.041783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
|
||
Printed all double excitations greater than 0.028114
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.570866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570878 15.534392
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.363547303402257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3526 % / 0.8784 %
|
||
|
||
||T1||/||T2|| : 8.9575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.855104 |
|
||
| 5 5 | 1 2 | 140 | | 0.464517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.024710 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024744 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.024710 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.776178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5929510530 16.1350189218
|
||
2 0.6352568642 17.2862186030
|
||
3 0.7703441660 20.9621310742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.341474683798054
|
||
@@ 2 2 -108.299168872662648
|
||
@@ 2 3 -108.164081570858869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9514 %
|
||
|
||
Double Excitation Contribution : 7.0486 %
|
||
|
||
||T1||/||T2|| : 3.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929374 |
|
||
| 6 5 | 2 2 | 98 | | 0.220508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053829 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8570 %
|
||
|
||
Double Excitation Contribution : 6.1430 %
|
||
|
||
||T1||/||T2|| : 3.9088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.959134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066521 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064279 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068028 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193760
|
||
|
||
Printed all double excitations greater than 0.049570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0055 %
|
||
|
||
Double Excitation Contribution : 4.9945 %
|
||
|
||
||T1||/||T2|| : 4.3614
|
||
|
||
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 | 46 | | 0.958343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194942
|
||
|
||
Printed all double excitations greater than 0.044697
|
||
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= 0.770344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.592952 16.135043
|
||
2 0.635259 17.286271
|
||
3 0.770348 20.962225
|
||
|
||
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 -108.164078113300945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9514 %
|
||
|
||
Double Excitation Contribution : 7.0486 %
|
||
|
||
||T1||/||T2|| : 3.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929374 |
|
||
| 6 5 | 2 2 | 98 | | 0.220509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053828 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.112291 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079326 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.074089 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.067147 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8599 %
|
||
|
||
Double Excitation Contribution : 6.1401 %
|
||
|
||
||T1||/||T2|| : 3.9098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.959148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066506 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064268 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.068010 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0055 %
|
||
|
||
Double Excitation Contribution : 4.9945 %
|
||
|
||
||T1||/||T2|| : 4.3614
|
||
|
||
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 | 46 | | 0.958342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.051309 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.062890 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.067973 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.052800 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.048761 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194942
|
||
|
||
Printed all double excitations greater than 0.044697
|
||
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= 0.635259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593031 16.137187
|
||
2 0.635294 17.287227
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.299131803902725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0160 %
|
||
|
||
Double Excitation Contribution : 6.9840 %
|
||
|
||
||T1||/||T2|| : 3.6494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929737 |
|
||
| 6 5 | 2 2 | 98 | | 0.220395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053310 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111534 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.079014 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073537 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066858 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.192890
|
||
|
||
Printed all double excitations greater than 0.052855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9264 %
|
||
|
||
Double Excitation Contribution : 6.0736 %
|
||
|
||
||T1||/||T2|| : 3.9325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.959463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.066078 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064028 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.067545 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.064452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193831
|
||
|
||
Printed all double excitations greater than 0.049289
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.593031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593054 16.137819
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.341371765132195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0335 %
|
||
|
||
Double Excitation Contribution : 6.9665 %
|
||
|
||
||T1||/||T2|| : 3.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.929838 |
|
||
| 6 5 | 2 2 | 98 | | 0.220360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.053163 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.111337 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.078930 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073391 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.066779 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.192908
|
||
|
||
Printed all double excitations greater than 0.052788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.765938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5071030062 13.7989747344
|
||
2 0.6244784445 16.9929228852
|
||
3 0.7608594952 20.7040400539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.427322730680558
|
||
@@ 2 2 -108.309947292292122
|
||
@@ 2 3 -108.173566241626276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
|
||
|
||
||T1||/||T2|| : 8.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.916636 |
|
||
| 6 5 | 2 2 | 98 | | 0.364194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
|
||
|
||
||T1||/||T2|| : 7.3638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.972110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
|
||
|
||
||T1||/||T2|| : 7.8458
|
||
|
||
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 | 46 | | 0.961443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
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= 0.760859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507098 13.798845
|
||
2 0.624466 16.992591
|
||
3 0.760854 20.703902
|
||
|
||
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 -108.173571324483206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
|
||
|
||
||T1||/||T2|| : 8.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.916636 |
|
||
| 6 5 | 2 2 | 98 | | 0.364193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026206 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035408 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032389 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
|
||
|
||
||T1||/||T2|| : 7.3637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.972111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033971 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031797 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033851 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
|
||
|
||
||T1||/||T2|| : 7.8458
|
||
|
||
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 | 46 | | 0.961444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.025890 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | -0.027432 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026880 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026665 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
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= 0.624466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507164 13.800624
|
||
2 0.624487 16.993160
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.309938594572955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.1137 %
|
||
|
||
||T1||/||T2|| : 8.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.916736 |
|
||
| 6 5 | 2 2 | 98 | | 0.364042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026113 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035178 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032265 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3880 % / 1.4032 %
|
||
|
||
||T1||/||T2|| : 7.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.972208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033748 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031677 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.033620 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.032086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026767
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507210 13.801883
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.427215868504661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 8.5955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.916821 |
|
||
| 6 5 | 2 2 | 98 | | 0.363926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026046 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035012 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.032171 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.776178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5929510530 16.1350189218
|
||
2 0.6352568642 17.2862186029
|
||
3 0.7703441660 20.9621310742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.341474683798097
|
||
@@ 3 2 -108.299168872663316
|
||
@@ 3 3 -108.164081570858826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9514 %
|
||
|
||
Double Excitation Contribution : 7.0486 %
|
||
|
||
||T1||/||T2|| : 3.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929374 |
|
||
| 7 5 | 2 2 | 98 | | 0.220508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053829 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8570 %
|
||
|
||
Double Excitation Contribution : 6.1430 %
|
||
|
||
||T1||/||T2|| : 3.9088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.959134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096599 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053936 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068028 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064719 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066521 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193760
|
||
|
||
Printed all double excitations greater than 0.049570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0055 %
|
||
|
||
Double Excitation Contribution : 4.9945 %
|
||
|
||
||T1||/||T2|| : 4.3614
|
||
|
||
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 | 54 | | 0.958343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194942
|
||
|
||
Printed all double excitations greater than 0.044697
|
||
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= 0.770344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.592952 16.135043
|
||
2 0.635259 17.286271
|
||
3 0.770348 20.962225
|
||
|
||
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 -108.164078113300917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9514 %
|
||
|
||
Double Excitation Contribution : 7.0486 %
|
||
|
||
||T1||/||T2|| : 3.6314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929374 |
|
||
| 7 5 | 2 2 | 98 | | 0.220509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053828 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056422 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.074089 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.067147 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.112291 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079326 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8599 %
|
||
|
||
Double Excitation Contribution : 6.1401 %
|
||
|
||
||T1||/||T2|| : 3.9098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.959148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.096565 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053920 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.068010 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064708 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066506 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0055 %
|
||
|
||
Double Excitation Contribution : 4.9945 %
|
||
|
||
||T1||/||T2|| : 4.3614
|
||
|
||
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 | 54 | | 0.958342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.051309 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.062890 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.052800 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.067973 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.048761 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.046715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194942
|
||
|
||
Printed all double excitations greater than 0.044697
|
||
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= 0.635259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593031 16.137187
|
||
2 0.635294 17.287227
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.299131803903393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0160 %
|
||
|
||
Double Excitation Contribution : 6.9840 %
|
||
|
||
||T1||/||T2|| : 3.6494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929737 |
|
||
| 7 5 | 2 2 | 98 | | 0.220395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053310 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056176 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073537 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066858 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111534 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.079014 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.192890
|
||
|
||
Printed all double excitations greater than 0.052855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9264 %
|
||
|
||
Double Excitation Contribution : 6.0736 %
|
||
|
||
||T1||/||T2|| : 3.9325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.959463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.095631 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.053437 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.067545 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.064452 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.066078 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.064028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193831
|
||
|
||
Printed all double excitations greater than 0.049289
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.593031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593054 16.137819
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.341371765132223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0335 %
|
||
|
||
Double Excitation Contribution : 6.9665 %
|
||
|
||
||T1||/||T2|| : 3.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.929838 |
|
||
| 7 5 | 2 2 | 98 | | 0.220360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.053163 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056121 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073391 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.066779 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.111337 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.078930 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.192908
|
||
|
||
Printed all double excitations greater than 0.052788
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.765938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5071030062 13.7989747344
|
||
2 0.6244784445 16.9929228852
|
||
3 0.7608594952 20.7040400539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.427322730680586
|
||
@@ 3 2 -108.309947292292748
|
||
@@ 3 3 -108.173566241626261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
|
||
|
||
||T1||/||T2|| : 8.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.916636 |
|
||
| 7 5 | 2 2 | 98 | | 0.364194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
|
||
|
||
||T1||/||T2|| : 7.3638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.972110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
|
||
|
||
||T1||/||T2|| : 7.8458
|
||
|
||
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 | 54 | | 0.961443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
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= 0.760859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507098 13.798845
|
||
2 0.624466 16.992591
|
||
3 0.760854 20.703902
|
||
|
||
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 -108.173571324483177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2310 % / 1.1225 %
|
||
|
||
||T1||/||T2|| : 8.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.916636 |
|
||
| 7 5 | 2 2 | 98 | | 0.364193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035408 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032389 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026206 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.028101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3924 % / 1.4184 %
|
||
|
||
||T1||/||T2|| : 7.3637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.972111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033544 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027537 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033851 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032213 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033971 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.2113 %
|
||
|
||
||T1||/||T2|| : 7.8458
|
||
|
||
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 | 54 | | 0.961444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.025890 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | -0.027432 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026665 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026880 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025287
|
||
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= 0.624466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507164 13.800624
|
||
2 0.624487 16.993160
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.309938594573552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2294 % / 1.1137 %
|
||
|
||
||T1||/||T2|| : 8.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.916736 |
|
||
| 7 5 | 2 2 | 98 | | 0.364042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035178 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032265 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026113 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198652
|
||
|
||
|
||
Printed all double excitations greater than 0.023179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3880 % / 1.4032 %
|
||
|
||
||T1||/||T2|| : 7.4047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.972208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | -0.033191 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027297 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.033620 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.032086 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.033748 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198201
|
||
|
||
|
||
Printed all double excitations greater than 0.026767
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507210 13.801883
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.427215868504689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 8.5955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.916821 |
|
||
| 7 5 | 2 2 | 98 | | 0.363926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035012 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.032171 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026046 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | -0.027728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198660
|
||
|
||
|
||
Printed all double excitations greater than 0.023112
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.994087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7930772999 21.5807311147
|
||
2 0.7970027428 21.6875478509
|
||
3 0.9811455723 26.6983291333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.141348436972109
|
||
@@ 4 2 -108.137422994028313
|
||
@@ 4 3 -107.953280164551600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1676 %
|
||
|
||
Double Excitation Contribution : 4.8324 %
|
||
|
||
||T1||/||T2|| : 4.4377
|
||
|
||
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 | 40 | | 0.685786 |
|
||
| 3 2 | 1 1 | 25 | | 0.685786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047639 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046687 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044717 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044717 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046687 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
Printed all double excitations greater than 0.043966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1107 %
|
||
|
||
Double Excitation Contribution : 4.8893 %
|
||
|
||
||T1||/||T2|| : 4.4105
|
||
|
||
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 | 40 | | 0.685853 |
|
||
| 3 2 | 1 1 | 25 | | -0.685853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046861 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195049
|
||
|
||
Printed all double excitations greater than 0.044224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.6205 %
|
||
|
||
Double Excitation Contribution : 31.3795 %
|
||
|
||
||T1||/||T2|| : 1.4788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.826641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.241992 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.354257 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.163267 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.163267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.165675
|
||
|
||
Printed all double excitations greater than 0.112035
|
||
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= 0.981146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793097 21.581257
|
||
2 0.797023 21.688095
|
||
3 0.981239 26.700882
|
||
|
||
Converged root to diff. -0.000094 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.953186336605029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1726 %
|
||
|
||
Double Excitation Contribution : 4.8274 %
|
||
|
||
||T1||/||T2|| : 4.4402
|
||
|
||
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 | 40 | | 0.685804 |
|
||
| 3 2 | 1 1 | 25 | | 0.685804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.047597 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046653 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044682 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044682 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046653 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.047597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195113
|
||
|
||
Printed all double excitations greater than 0.043943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1159 %
|
||
|
||
Double Excitation Contribution : 4.8841 %
|
||
|
||
||T1||/||T2|| : 4.4130
|
||
|
||
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 | 40 | | 0.685872 |
|
||
| 3 2 | 1 1 | 25 | | -0.685872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046819 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195055
|
||
|
||
Printed all double excitations greater than 0.044200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.8584 %
|
||
|
||
Double Excitation Contribution : 31.1416 %
|
||
|
||
||T1||/||T2|| : 1.4870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.828073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.240749 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.352575 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.162609 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.162609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.165962
|
||
|
||
Printed all double excitations greater than 0.111609
|
||
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= 0.797023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793342 21.587933
|
||
2 0.797270 21.694825
|
||
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= 0.797270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793342 21.587929
|
||
2 0.797270 21.694821
|
||
|
||
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 -108.137155720254725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2472 %
|
||
|
||
Double Excitation Contribution : 4.7528 %
|
||
|
||
||T1||/||T2|| : 4.4766
|
||
|
||
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 | 40 | | 0.686070 |
|
||
| 3 2 | 1 1 | 25 | | 0.686070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1945 %
|
||
|
||
Double Excitation Contribution : 4.8055 %
|
||
|
||
||T1||/||T2|| : 4.4508
|
||
|
||
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 | 40 | | 0.686156 |
|
||
| 3 2 | 1 1 | 25 | | -0.686156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046179 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043843
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.793344 21.587989
|
||
|
||
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 -108.141081723681140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2472 %
|
||
|
||
Double Excitation Contribution : 4.7528 %
|
||
|
||
||T1||/||T2|| : 4.4766
|
||
|
||
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 | 40 | | 0.686070 |
|
||
| 3 2 | 1 1 | 25 | | 0.686070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.046946 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046198 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044227 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044227 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046198 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.984275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7850551807 21.3624381482
|
||
2 0.7981806987 21.7196016610
|
||
3 0.9821399548 26.7253876573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.149370556125930
|
||
@@ 4 2 -108.136245038143883
|
||
@@ 4 3 -107.952285782060230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.1409 %
|
||
|
||
||T1||/||T2|| : 8.1533
|
||
|
||
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 | 40 | | 0.695959 |
|
||
| 3 2 | 1 1 | 25 | | 0.695959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.004870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3559 % / 1.2417 %
|
||
|
||
||T1||/||T2|| : 7.8482
|
||
|
||
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 | 40 | | 0.697704 |
|
||
| 3 2 | 1 1 | 25 | | -0.697704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.005056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3393 % / 1.4550 %
|
||
|
||
||T1||/||T2|| : 7.3981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.983976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 |
|
||
+=============================================================================+
|
||
|
||
|
||
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= 0.982140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.785053 21.362376
|
||
2 0.798178 21.719538
|
||
3 0.982136 26.725286
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.952289509913328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.1409 %
|
||
|
||
||T1||/||T2|| : 8.1533
|
||
|
||
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 | 40 | | 0.695959 |
|
||
| 3 2 | 1 1 | 25 | | 0.695959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006139 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006103 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007245 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006814 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006485 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004972 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009084 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009420 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015769 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.013083 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007245 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006485 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006814 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006139 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006103 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006808 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007821 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006808 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009782 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013018 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006960 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006081 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004972 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009084 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015769 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009420 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013083 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009782 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.013018 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.006081 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006960 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016300 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024328 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010095 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010531 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005627 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010357 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012736 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004886 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015299 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.020131 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006419 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008372 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009301 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013371 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006870 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019788 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008593 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010537 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006746 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005078 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018130 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005666 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006286 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010507 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.011020 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018130 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006286 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011020 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015299 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020131 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006419 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008372 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009301 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013371 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006870 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006746 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005078 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019788 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008593 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010537 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016300 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024328 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010095 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010531 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005627 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010357 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012736 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004886 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005666 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010507 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004898 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016602 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013937 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004898 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016602 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013937 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005341 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005341 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005518 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006430 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005862 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005518 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006430 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.004870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3559 % / 1.2417 %
|
||
|
||
||T1||/||T2|| : 7.8482
|
||
|
||
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 | 40 | | 0.697704 |
|
||
| 3 2 | 1 1 | 25 | | -0.697704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006147 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006307 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006253 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006308 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006252 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005440 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009679 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009802 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.017061 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.014084 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006308 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006252 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006307 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006253 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005781 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006058 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005597 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006058 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010473 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013718 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005109 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007372 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006170 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005440 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009679 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017061 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009802 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.014084 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010473 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013718 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006170 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005109 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007372 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005683 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016342 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024641 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009945 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010517 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005683 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010386 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012756 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015287 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020276 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006404 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008395 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009280 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013463 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006930 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005683 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022302 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008792 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010820 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006860 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005073 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019612 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005863 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006118 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011824 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011149 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019612 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006118 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011149 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015287 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020276 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006404 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008395 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009280 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013463 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006930 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006860 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005073 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022302 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008792 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010820 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016342 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024641 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009945 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010517 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005683 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010386 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012756 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005863 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011824 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016809 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014450 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016809 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014450 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005420 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005420 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006391 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006807 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007389 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006391 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006807 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.005056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3393 % / 1.4550 %
|
||
|
||
||T1||/||T2|| : 7.3981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.983976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.029170 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.034506 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.032411 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.034506 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.032411 |
|
||
+=============================================================================+
|
||
|
||
|
||
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= 0.798178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.785270 21.368275
|
||
2 0.798427 21.726315
|
||
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= 0.798427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.785270 21.368281
|
||
2 0.798428 21.726321
|
||
|
||
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 -108.135998111897848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3349 % / 1.1220 %
|
||
|
||
||T1||/||T2|| : 8.2245
|
||
|
||
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 | 40 | | 0.696043 |
|
||
| 3 2 | 1 1 | 25 | | 0.696043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006114 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007218 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006450 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004942 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009051 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009395 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015527 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012946 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007218 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006450 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006114 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006763 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007759 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006763 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009624 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012867 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006900 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005999 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004942 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009051 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015527 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009395 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012946 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009624 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012867 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005999 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006900 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016036 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023991 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009939 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010386 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005591 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010311 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012684 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004876 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015054 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019872 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006358 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008315 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009245 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013304 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006860 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019555 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008563 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010497 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006729 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005068 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017910 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005640 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006263 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010978 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017910 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006263 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010978 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015054 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019872 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006358 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008315 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009245 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013304 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006860 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006729 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005068 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019555 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008563 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010497 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016036 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023991 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009939 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010386 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005591 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010311 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012684 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004876 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005640 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004888 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016353 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013790 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004888 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016353 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013790 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005481 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006394 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005842 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005481 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006394 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.004828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3493 % / 1.2205 %
|
||
|
||
||T1||/||T2|| : 7.9183
|
||
|
||
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 | 40 | | 0.697804 |
|
||
| 3 2 | 1 1 | 25 | | -0.697804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006139 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006283 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | -0.006248 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006283 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.006248 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005410 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.009643 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.009774 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.016803 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013940 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006283 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006248 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006283 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006248 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.005725 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.006040 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.005565 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.006040 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010313 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013541 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005078 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.007303 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.006084 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005410 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009643 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016803 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009774 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013940 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010313 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013541 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.006084 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | -0.005078 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.007303 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | 0.005643 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016067 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.024297 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009782 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010365 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | -0.005644 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.010338 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012705 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.015033 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.020011 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006339 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008337 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009223 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013396 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006920 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.005643 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.022051 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008760 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.010777 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006843 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005063 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.019378 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005838 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.006095 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011774 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.011105 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019378 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006095 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.011105 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015033 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.020011 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006339 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008337 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009223 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013396 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006920 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006843 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005063 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.022051 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008760 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010777 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016067 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.024297 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009782 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010365 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005644 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010338 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012705 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005838 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011774 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016539 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.014284 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.016539 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.014284 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005398 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005398 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.006347 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.006764 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.007360 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006347 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006764 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.005012
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.785270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.785284 21.368677
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.149141283329058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3345 % / 1.1209 %
|
||
|
||
||T1||/||T2|| : 8.2286
|
||
|
||
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 | 40 | | 0.696047 |
|
||
| 3 2 | 1 1 | 25 | | 0.696047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006111 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006097 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007215 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006807 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006448 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004940 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009048 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009394 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.015515 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012940 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007215 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006448 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006807 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006111 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006097 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.006759 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.007754 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.006759 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009616 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.012858 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006897 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005995 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004940 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009048 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.015515 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.009394 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012940 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.009616 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.012858 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005995 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006897 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.016025 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.023976 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009932 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010379 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005589 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.010307 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012681 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004875 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.015044 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019861 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006353 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.008310 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.009241 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.013301 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.006859 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019540 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.008561 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010495 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006725 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005066 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017896 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.005635 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.006261 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010452 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010973 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017896 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.006261 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010973 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.015044 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.019861 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006353 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008310 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009241 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013301 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006859 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006725 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005066 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019540 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008561 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010495 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.016025 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023976 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009932 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010379 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005589 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.010307 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012681 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004875 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005635 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010452 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004887 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016339 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013781 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004887 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016339 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013781 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005323 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005323 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.006391 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005841 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.006391 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.004826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.742889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6127278269 16.6731723146
|
||
2 0.6431948353 17.5022217861
|
||
3 0.7409929802 20.1634446802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.321697909906291
|
||
@@ 5 2 -108.291230901501137
|
||
@@ 5 3 -108.193432756668258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2613 %
|
||
|
||
Double Excitation Contribution : 5.7387 %
|
||
|
||
||T1||/||T2|| : 4.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.562647 |
|
||
| 5 1 | 1 3 | 57 | | 0.743167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080043 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069119 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.194177
|
||
|
||
Printed all double excitations greater than 0.047911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5396 %
|
||
|
||
Double Excitation Contribution : 7.4604 %
|
||
|
||
||T1||/||T2|| : 3.5219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.726321 |
|
||
| 1 5 | 2 2 | 145 | | -0.248532 |
|
||
| 5 1 | 1 3 | 57 | | -0.554556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062995 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062995 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.192395
|
||
|
||
Printed all double excitations greater than 0.054627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2332 %
|
||
|
||
Double Excitation Contribution : 6.7668 %
|
||
|
||
||T1||/||T2|| : 3.7119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.914247 |
|
||
| 5 1 | 1 3 | 57 | | -0.196870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.193115
|
||
|
||
Printed all double excitations greater than 0.052026
|
||
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= 0.740993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612728 16.673172
|
||
2 0.643194 17.502196
|
||
3 0.740992 20.163415
|
||
|
||
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 -108.193433864126405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2613 %
|
||
|
||
Double Excitation Contribution : 5.7387 %
|
||
|
||
||T1||/||T2|| : 4.0528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.562633 |
|
||
| 5 1 | 1 3 | 57 | | 0.743177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.080044 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.069120 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.063084 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.070290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.194177
|
||
|
||
Printed all double excitations greater than 0.047911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5396 %
|
||
|
||
Double Excitation Contribution : 7.4604 %
|
||
|
||
||T1||/||T2|| : 3.5219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.726332 |
|
||
| 1 5 | 2 2 | 145 | | -0.248527 |
|
||
| 5 1 | 1 3 | 57 | | -0.554542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062996 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061493 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062996 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061493 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.192395
|
||
|
||
Printed all double excitations greater than 0.054627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2332 %
|
||
|
||
Double Excitation Contribution : 6.7668 %
|
||
|
||
||T1||/||T2|| : 3.7119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.914249 |
|
||
| 5 1 | 1 3 | 57 | | -0.196865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.072517 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.065789 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.072517 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.065789 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.078337 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | 0.056607 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.070734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.193115
|
||
|
||
Printed all double excitations greater than 0.052026
|
||
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= 0.643194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612782 16.674647
|
||
2 0.643249 17.503695
|
||
|
||
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.291176747032495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3000 %
|
||
|
||
Double Excitation Contribution : 5.7000 %
|
||
|
||
||T1||/||T2|| : 4.0674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.562660 |
|
||
| 5 1 | 1 3 | 57 | | 0.743471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079609 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068797 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062859 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6069 %
|
||
|
||
Double Excitation Contribution : 7.3931 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.726760 |
|
||
| 1 5 | 2 2 | 145 | | -0.248633 |
|
||
| 5 1 | 1 3 | 57 | | -0.554598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062622 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.061283 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062622 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.061283 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.093125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054380
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.612801 16.675156
|
||
|
||
Converged root to diff. -0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.321625002426686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3103 %
|
||
|
||
Double Excitation Contribution : 5.6897 %
|
||
|
||
||T1||/||T2|| : 4.0713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.562682 |
|
||
| 5 1 | 1 3 | 57 | | 0.743539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079497 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.068702 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062793 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.194227
|
||
|
||
Printed all double excitations greater than 0.047706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.642215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5737325058 15.6120556499
|
||
2 0.6111924822 16.6313934589
|
||
3 0.6400395838 17.4163630237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.360693231003339
|
||
@@ 5 2 -108.323233254650447
|
||
@@ 5 3 -108.294386153058255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2128 % / 0.8336 %
|
||
|
||
||T1||/||T2|| : 9.7244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.647520 |
|
||
| 5 1 | 1 3 | 57 | | 0.642443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004571 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013185 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015267 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009025 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015267 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009025 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007827 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017554 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006123 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017554 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006123 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9164
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.004092
|
||
|
||
|
||
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 : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2172 % / 0.6845 %
|
||
|
||
||T1||/||T2|| : 10.4834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.324189 |
|
||
| 6 2 | 1 1 | 85 | | -0.589883 |
|
||
| 6 2 | 2 1 | 86 | | -0.279592 |
|
||
| 7 3 | 1 1 | 101 | | -0.589883 |
|
||
| 7 3 | 2 1 | 102 | | -0.279592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011401 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007204 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007329 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004906 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016902 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006519 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008063 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004688 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016902 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006519 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008063 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004688 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004182 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005290 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006206 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006506 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007430 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008504 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005217 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005290 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006206 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006506 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008504 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007430 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005217 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.003798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4448 % / 1.7372 %
|
||
|
||
||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 2 | 144 | | 0.710064 |
|
||
| 1 5 | 2 2 | 145 | | -0.302173 |
|
||
| 5 1 | 1 3 | 57 | | -0.592908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
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= 0.640040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573730 15.611997
|
||
2 0.611192 16.631382
|
||
3 0.640033 17.416191
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.294392471688809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2128 % / 0.8337 %
|
||
|
||
||T1||/||T2|| : 9.7243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.647521 |
|
||
| 5 1 | 1 3 | 57 | | 0.642457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004572 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017826 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004912 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013186 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015268 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007794 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005379 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009026 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015268 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009026 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012353 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008859 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007828 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010157 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009220 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004820 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005931 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004828 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007501 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005176 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012914 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016494 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.005001 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006185 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009264 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014227 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006757 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017553 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006122 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004794 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.005001 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012914 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006185 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016494 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009264 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014227 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006757 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017553 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006122 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004794 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013181 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008256 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008136 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005772 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009438 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004551 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006465 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007038 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004359 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010016 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010186 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013181 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008256 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004513 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006582 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004463 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006328 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005097 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012556 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009423 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006863 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010753 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007044 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009324 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014467 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004926 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007650 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008254 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005476 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004127 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008731 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005174 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004868 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004868 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005097 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012556 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009423 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014467 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004926 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007650 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006863 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010753 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007044 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009324 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008254 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005476 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004127 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004868 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008731 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005174 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9164
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.004092
|
||
|
||
|
||
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 : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2172 % / 0.6845 %
|
||
|
||
||T1||/||T2|| : 10.4833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.324208 |
|
||
| 6 2 | 1 1 | 85 | | -0.589881 |
|
||
| 6 2 | 2 1 | 86 | | -0.279591 |
|
||
| 7 3 | 1 1 | 101 | | -0.589881 |
|
||
| 7 3 | 2 1 | 102 | | -0.279591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011402 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007205 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005531 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005531 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007330 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004620 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004907 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005603 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004269 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007985 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009134 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006756 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016903 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.007001 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004517 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006089 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004055 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006520 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008062 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006558 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006813 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005420 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005485 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004687 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011804 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004055 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016903 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.007001 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004517 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006089 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006520 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008062 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006558 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006813 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005420 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005485 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004687 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008440 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009134 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007573 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006756 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011804 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007985 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004183 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007148 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005994 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007147 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005993 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004230 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004230 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007483 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005291 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006098 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004539 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006207 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007090 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007483 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006505 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006098 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011371 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007431 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010561 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008505 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004865 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005638 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006432 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005311 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004172 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004709 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003839 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005373 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007280 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005215 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004711 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007147 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005993 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007148 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005994 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004230 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004230 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005291 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004539 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006207 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007483 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007090 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007483 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006098 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006505 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006098 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007280 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005215 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004711 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008505 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004865 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005374 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011371 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007431 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010561 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005638 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006432 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005311 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004172 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004709 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003839 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008440 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007573 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.003798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4448 % / 1.7372 %
|
||
|
||
||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 2 | 144 | | 0.710075 |
|
||
| 1 5 | 2 2 | 145 | | -0.302170 |
|
||
| 5 1 | 1 3 | 57 | | -0.592891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.031252 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.034421 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.029575 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.034421 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.029575 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
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= 0.611192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573735 15.612114
|
||
2 0.611214 16.631977
|
||
|
||
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 -108.323211817544973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2124 % / 0.8325 %
|
||
|
||
||T1||/||T2|| : 9.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.647550 |
|
||
| 5 1 | 1 3 | 57 | | 0.642560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004569 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017795 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004902 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013181 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015245 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007790 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005378 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009021 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015245 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009021 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012333 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008851 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007820 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010152 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009219 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004818 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004824 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007499 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012907 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016487 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006244 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004999 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006183 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009253 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014219 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006756 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017543 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006121 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004793 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004999 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012907 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006183 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016487 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006244 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009253 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014219 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006756 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017543 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006121 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004793 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013167 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008253 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008128 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005770 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009435 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004546 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006462 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007037 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.010004 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010181 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013167 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008253 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004511 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006577 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004460 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006325 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005091 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012546 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009420 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006855 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010747 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007042 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009322 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014443 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004921 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007646 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008245 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005472 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004123 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008721 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005173 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004864 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004864 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005091 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012546 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009420 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014443 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004921 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007646 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006855 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010747 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007042 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009322 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008245 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005472 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004123 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004864 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008721 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005173 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.004089
|
||
|
||
|
||
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 : 99.0994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2169 % / 0.6837 %
|
||
|
||
||T1||/||T2|| : 10.4899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 57 | | 0.324289 |
|
||
| 6 2 | 1 1 | 85 | | -0.589873 |
|
||
| 6 2 | 2 1 | 86 | | -0.279567 |
|
||
| 7 3 | 1 1 | 101 | | -0.589873 |
|
||
| 7 3 | 2 1 | 102 | | -0.279567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.011379 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.007201 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005520 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005520 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.007318 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.004616 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.004901 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.005601 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.004465 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.004268 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007980 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009121 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006752 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.016882 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006997 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004516 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006088 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004052 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006505 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008054 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.006546 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006805 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005416 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.005481 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004686 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011789 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.004052 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.016882 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.006997 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.004516 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006088 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006505 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008054 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.006546 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006805 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005416 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.005481 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004686 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008426 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009121 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007568 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006752 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | 0.004428 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011789 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007980 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | 0.004173 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007144 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005993 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.007144 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005992 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.004229 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.004228 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | 0.007479 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | 0.005288 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | 0.006096 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004536 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.006204 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.007085 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007479 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.006503 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.006096 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011363 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007424 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.010556 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008490 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004863 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005634 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006430 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.005310 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007278 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.005216 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004171 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004708 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003838 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005370 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007276 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.005214 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.004710 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | -0.003840 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.007144 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005992 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007144 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005993 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.004228 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004229 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.005288 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004536 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006204 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | 0.007479 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.007085 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007479 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | 0.006096 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006503 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.006096 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007276 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.005214 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.004710 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | -0.003840 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008490 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.004863 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005371 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011363 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007424 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.010556 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.005634 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006430 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.005310 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007278 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.005216 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004171 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004708 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003838 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008426 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007568 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | -0.004428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.003796
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573742 15.612313
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.360683769813889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 0.8308 %
|
||
|
||
||T1||/||T2|| : 9.7420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.647557 |
|
||
| 5 1 | 1 3 | 57 | | 0.642593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | 0.004567 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017743 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.004888 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | -0.013172 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.015212 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007786 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.005377 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.009015 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.015212 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.009015 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | -0.012301 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | 0.008839 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.007809 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010144 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | 0.009215 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | -0.004816 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | 0.005932 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | -0.004819 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | -0.007497 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | -0.005177 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.012890 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.016474 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.006243 |
|
||
| 5 2 1 2 | 21 6 2 1 | 49 87 | (-) 14669 | -0.004368 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004997 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | 0.006181 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.009239 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.014202 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.006753 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.017528 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.006119 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004792 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004997 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.012890 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006181 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.016474 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.006243 |
|
||
| 5 3 1 3 | 1 7 1 1 | 1 103 | (-) 17341 | -0.004368 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.009239 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.014202 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006753 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.017528 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.006119 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004792 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.013147 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.008249 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.008118 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | 0.005766 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009431 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005101 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.004536 |
|
||
| 5 5 1 5 | 14 6 2 2 | 42 145 | (-) 24522 | -0.006456 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | 0.007035 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.004358 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | -0.009981 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010175 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.013147 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.008249 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | -0.004505 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006572 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004456 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.006321 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.005083 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.012527 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.009411 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006844 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010733 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.007038 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.009315 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.014407 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004915 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.007640 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.008233 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005466 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | -0.004117 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008704 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.005169 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004859 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004859 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.005083 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.012527 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.009411 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.014407 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004915 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.007640 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006844 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010733 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | -0.007038 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.009315 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.008233 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.005466 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | -0.004117 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004859 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008704 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.005169 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9166
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.004084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.808850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5389808379 14.6664146627
|
||
2 0.6557474765 17.8437965272
|
||
3 0.8026128371 21.8402062820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.395444898904245
|
||
@@ 6 2 -108.278678260355164
|
||
@@ 6 3 -108.131812899741306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8498 %
|
||
|
||
Double Excitation Contribution : 6.1502 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.916800 |
|
||
| 6 1 | 2 3 | 34 | | 0.280884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8137 %
|
||
|
||
Double Excitation Contribution : 6.1863 %
|
||
|
||
||T1||/||T2|| : 3.8942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.954904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193715
|
||
|
||
Printed all double excitations greater than 0.049744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5887 %
|
||
|
||
Double Excitation Contribution : 5.4113 %
|
||
|
||
||T1||/||T2|| : 4.1809
|
||
|
||
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 | 49 | | 0.962601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048948 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062388 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054779 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075382 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049723 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194513
|
||
|
||
Printed all double excitations greater than 0.046524
|
||
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= 0.802613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538980 14.666391
|
||
2 0.655745 17.843731
|
||
3 0.802623 21.840473
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.131803093597284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8498 %
|
||
|
||
Double Excitation Contribution : 6.1502 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.916800 |
|
||
| 6 1 | 2 3 | 34 | | 0.280884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064273 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059847 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072174 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.098323 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051853 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8137 %
|
||
|
||
Double Excitation Contribution : 6.1863 %
|
||
|
||
||T1||/||T2|| : 3.8942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.954904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065639 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070688 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068979 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066463 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053736 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.076349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193715
|
||
|
||
Printed all double excitations greater than 0.049744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5914 %
|
||
|
||
Double Excitation Contribution : 5.4086 %
|
||
|
||
||T1||/||T2|| : 4.1820
|
||
|
||
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 | 49 | | 0.962614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048931 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062365 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054757 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.075352 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.049713 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | 0.064688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194516
|
||
|
||
Printed all double excitations greater than 0.046513
|
||
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= 0.655745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539040 14.668020
|
||
2 0.655777 17.844605
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.278648546344016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9064 %
|
||
|
||
Double Excitation Contribution : 6.0936 %
|
||
|
||
||T1||/||T2|| : 3.9256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.917101 |
|
||
| 6 1 | 2 3 | 34 | | 0.280854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063818 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059600 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071900 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097707 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051652 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8873 %
|
||
|
||
Double Excitation Contribution : 6.1127 %
|
||
|
||
||T1||/||T2|| : 3.9191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.955295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065336 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.070083 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068419 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066138 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.053294 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | 0.075514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193791
|
||
|
||
Printed all double excitations greater than 0.049448
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539088 14.669320
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.395338133791270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9461 %
|
||
|
||
Double Excitation Contribution : 6.0539 %
|
||
|
||
||T1||/||T2|| : 3.9393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.917305 |
|
||
| 6 1 | 2 3 | 34 | | 0.280857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063504 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.059423 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.071700 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.097267 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.051504 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.801958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4887675508 13.3000416132
|
||
2 0.6499019528 17.6847317357
|
||
3 0.7963702860 21.6703378256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.445658186068087
|
||
@@ 6 2 -108.284523784059530
|
||
@@ 6 3 -108.138055450837740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.917927 |
|
||
| 6 1 | 2 3 | 34 | | 0.364355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034005 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031359 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024923 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4233 % / 1.3094 %
|
||
|
||
||T1||/||T2|| : 7.5309
|
||
|
||
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 | 49 | | 0.965427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030733 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031516 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027464 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028752 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027518 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026326
|
||
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= 0.796370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488770 13.300098
|
||
2 0.649890 17.684398
|
||
3 0.796376 21.670494
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.138049697405776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 1.0591 %
|
||
|
||
||T1||/||T2|| : 8.6379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.917931 |
|
||
| 6 1 | 2 3 | 34 | | 0.364350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033998 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031356 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024920 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033147 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035483 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035600 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033491 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4230 % / 1.3088 %
|
||
|
||
||T1||/||T2|| : 7.5326
|
||
|
||
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 | 49 | | 0.965432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030722 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031507 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027456 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.028739 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | 0.027504 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | -0.033242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198261
|
||
|
||
|
||
Printed all double excitations greater than 0.026320
|
||
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= 0.649890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488830 13.301740
|
||
2 0.649907 17.684857
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.284519180107793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.0508 %
|
||
|
||
||T1||/||T2|| : 8.6721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.918037 |
|
||
| 6 1 | 2 3 | 34 | | 0.364211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033800 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031246 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024838 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.4909 %
|
||
|
||
||T1||/||T2|| : 7.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.976116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.032999 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.035191 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.035322 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033333 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.043164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026614
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488908 13.303855
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.445518032383106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2595 % / 1.0420 %
|
||
|
||
||T1||/||T2|| : 8.7083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.918132 |
|
||
| 6 1 | 2 3 | 34 | | 0.364110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033578 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031120 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024754 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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= 0.808850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5389808379 14.6664146627
|
||
2 0.6557474765 17.8437965271
|
||
3 0.8026128371 21.8402062820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.395444898904287
|
||
@@ 7 2 -108.278678260355804
|
||
@@ 7 3 -108.131812899741220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8498 %
|
||
|
||
Double Excitation Contribution : 6.1502 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.916800 |
|
||
| 7 1 | 2 3 | 34 | | 0.280884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8137 %
|
||
|
||
Double Excitation Contribution : 6.1863 %
|
||
|
||
||T1||/||T2|| : 3.8942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.954904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193715
|
||
|
||
Printed all double excitations greater than 0.049744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5887 %
|
||
|
||
Double Excitation Contribution : 5.4113 %
|
||
|
||
||T1||/||T2|| : 4.1809
|
||
|
||
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 | 57 | | 0.962601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050261 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048948 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075382 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049723 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064717 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054779 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194513
|
||
|
||
Printed all double excitations greater than 0.046524
|
||
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= 0.802613
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538980 14.666391
|
||
2 0.655745 17.843731
|
||
3 0.802623 21.840473
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.131803093597185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8498 %
|
||
|
||
Double Excitation Contribution : 6.1502 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.916800 |
|
||
| 7 1 | 2 3 | 34 | | 0.280884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.098323 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051853 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072174 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059847 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064273 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8137 %
|
||
|
||
Double Excitation Contribution : 6.1863 %
|
||
|
||
||T1||/||T2|| : 3.8942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.954904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066463 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068979 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070688 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065639 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060841 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053736 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.076349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.193715
|
||
|
||
Printed all double excitations greater than 0.049744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5914 %
|
||
|
||
Double Excitation Contribution : 5.4086 %
|
||
|
||
||T1||/||T2|| : 4.1820
|
||
|
||
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 | 57 | | 0.962614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050249 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048931 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.075352 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.049713 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | 0.064688 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054757 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194516
|
||
|
||
Printed all double excitations greater than 0.046513
|
||
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= 0.655745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539040 14.668020
|
||
2 0.655777 17.844605
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.278648546344670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9064 %
|
||
|
||
Double Excitation Contribution : 6.0936 %
|
||
|
||
||T1||/||T2|| : 3.9256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.917101 |
|
||
| 7 1 | 2 3 | 34 | | 0.280854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097707 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051652 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071900 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059600 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063818 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.055004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8873 %
|
||
|
||
Double Excitation Contribution : 6.1127 %
|
||
|
||
||T1||/||T2|| : 3.9191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.955295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066138 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068419 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.070083 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065336 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.060275 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.053294 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | 0.075514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.193791
|
||
|
||
Printed all double excitations greater than 0.049448
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539088 14.669320
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.395338133791313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9461 %
|
||
|
||
Double Excitation Contribution : 6.0539 %
|
||
|
||
||T1||/||T2|| : 3.9393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.917305 |
|
||
| 7 1 | 2 3 | 34 | | 0.280857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.097267 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.051504 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.071700 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.059423 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063504 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | 0.054726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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= 0.801958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4887675508 13.3000416132
|
||
2 0.6499019528 17.6847317357
|
||
3 0.7963702860 21.6703378256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.445658186068101
|
||
@@ 7 2 -108.284523784060156
|
||
@@ 7 3 -108.138055450837811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 1.0594 %
|
||
|
||
||T1||/||T2|| : 8.6367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.917927 |
|
||
| 7 1 | 2 3 | 34 | | 0.364355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024923 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031359 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034005 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4233 % / 1.3094 %
|
||
|
||
||T1||/||T2|| : 7.5309
|
||
|
||
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 | 57 | | 0.965427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030733 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028752 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027518 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033256 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027464 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198260
|
||
|
||
|
||
Printed all double excitations greater than 0.026326
|
||
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= 0.796370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488770 13.300098
|
||
2 0.649890 17.684398
|
||
3 0.796376 21.670494
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.138049697405847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2634 % / 1.0591 %
|
||
|
||
||T1||/||T2|| : 8.6379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.917931 |
|
||
| 7 1 | 2 3 | 34 | | 0.364350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024920 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031356 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033998 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2831 % / 1.5084 %
|
||
|
||
||T1||/||T2|| : 7.4042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033491 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035600 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035483 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033147 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4230 % / 1.3088 %
|
||
|
||
||T1||/||T2|| : 7.5326
|
||
|
||
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 | 57 | | 0.965432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030722 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.028739 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | 0.027504 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | -0.033242 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027456 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198261
|
||
|
||
|
||
Printed all double excitations greater than 0.026320
|
||
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= 0.649890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488830 13.301740
|
||
2 0.649907 17.684857
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.284519180108418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.0508 %
|
||
|
||
||T1||/||T2|| : 8.6721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.918037 |
|
||
| 7 1 | 2 3 | 34 | | 0.364211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024838 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031246 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033800 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2799 % / 1.4909 %
|
||
|
||
||T1||/||T2|| : 7.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.976116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033333 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.035322 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.035191 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.032999 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.043164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026614
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488908 13.303855
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.445518032383134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2595 % / 1.0420 %
|
||
|
||
||T1||/||T2|| : 8.7083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.918132 |
|
||
| 7 1 | 2 3 | 34 | | 0.364110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024754 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031120 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033578 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | 0.023638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 1.014680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6733155783 18.3218488952
|
||
2 0.6789064026 18.4739829634
|
||
3 1.0126587911 27.5558474381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.261110158551574
|
||
@@ 8 2 -108.255519334247168
|
||
@@ 8 3 -107.921766945736124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9932 %
|
||
|
||
Double Excitation Contribution : 3.0068 %
|
||
|
||
||T1||/||T2|| : 5.6796
|
||
|
||
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 | 41 | | 0.646125 |
|
||
| 6 3 | 2 1 | 42 | | 0.254946 |
|
||
| 7 2 | 1 1 | 25 | | -0.646125 |
|
||
| 7 2 | 2 1 | 26 | | -0.254946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196970
|
||
|
||
Printed all double excitations greater than 0.006936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6648 %
|
||
|
||
Double Excitation Contribution : 4.3352 %
|
||
|
||
||T1||/||T2|| : 4.6976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648591 |
|
||
| 6 3 | 2 1 | 42 | | 0.236124 |
|
||
| 7 2 | 1 1 | 25 | | 0.648591 |
|
||
| 7 2 | 2 1 | 26 | | 0.236124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195617
|
||
|
||
Printed all double excitations greater than 0.041642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0586 %
|
||
|
||
Double Excitation Contribution : 6.9414 %
|
||
|
||
||T1||/||T2|| : 3.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.919056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.192934
|
||
|
||
Printed all double excitations greater than 0.052693
|
||
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= 1.012659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673317 18.321894
|
||
2 0.678909 18.474065
|
||
3 1.012659 27.555861
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.921766431980714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9932 %
|
||
|
||
Double Excitation Contribution : 3.0068 %
|
||
|
||
||T1||/||T2|| : 5.6796
|
||
|
||
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 | 41 | | 0.646125 |
|
||
| 6 3 | 2 1 | 42 | | 0.254946 |
|
||
| 7 2 | 1 1 | 25 | | -0.646125 |
|
||
| 7 2 | 2 1 | 26 | | -0.254946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009899 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008354 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008422 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012289 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.009000 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012692 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.009000 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010000 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007291 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008354 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008422 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012289 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012692 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.009000 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.009000 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010000 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007291 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009899 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015477 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013221 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015477 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013223 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008090 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008090 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012763 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012824 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009480 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014431 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007042 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006952 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017258 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017259 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009852 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009853 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016253 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010355 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016249 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010352 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010025 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007308 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010020 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007305 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008680 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007227 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015477 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013223 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015477 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013221 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008090 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008090 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017258 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012763 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009852 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012824 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009480 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014431 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007042 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006952 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017259 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009853 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016249 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010352 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010025 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007308 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016253 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010355 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010020 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007305 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008680 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007227 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008354 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008422 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.021265 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011131 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011598 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.009000 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.019241 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.018200 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012289 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012545 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.014012 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007848 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019989 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016930 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010003 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010620 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007288 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011139 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.028265 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016962 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011760 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.009000 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010386 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007223 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008354 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008422 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028265 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016962 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011760 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.009000 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010386 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.019241 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.018200 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012289 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012545 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.014012 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007848 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019989 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016930 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010003 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.021265 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011131 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011598 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.009000 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010620 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007288 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011139 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196970
|
||
|
||
Printed all double excitations greater than 0.006936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6648 %
|
||
|
||
Double Excitation Contribution : 4.3352 %
|
||
|
||
||T1||/||T2|| : 4.6976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.648592 |
|
||
| 6 3 | 2 1 | 42 | | 0.236123 |
|
||
| 7 2 | 1 1 | 25 | | 0.648592 |
|
||
| 7 2 | 2 1 | 26 | | 0.236123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062153 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.195617
|
||
|
||
Printed all double excitations greater than 0.041642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0586 %
|
||
|
||
Double Excitation Contribution : 6.9414 %
|
||
|
||
||T1||/||T2|| : 3.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.919056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | 0.060957 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.066272 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.066272 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.060957 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | 0.056140 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | 0.062156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.192934
|
||
|
||
Printed all double excitations greater than 0.052693
|
||
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= 0.678909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673720 18.332849
|
||
2 0.679497 18.490063
|
||
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= 0.679497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673719 18.332836
|
||
2 0.679497 18.490043
|
||
|
||
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 -108.254929146082731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0358 %
|
||
|
||
Double Excitation Contribution : 2.9642 %
|
||
|
||
||T1||/||T2|| : 5.7216
|
||
|
||
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 | 41 | | 0.646288 |
|
||
| 6 3 | 2 1 | 42 | | 0.254945 |
|
||
| 7 2 | 1 1 | 25 | | -0.646288 |
|
||
| 7 2 | 2 1 | 26 | | -0.254945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
Printed all double excitations greater than 0.006887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7601 %
|
||
|
||
Double Excitation Contribution : 4.2399 %
|
||
|
||
||T1||/||T2|| : 4.7524
|
||
|
||
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 | 41 | | 0.648952 |
|
||
| 6 3 | 2 1 | 42 | | 0.236142 |
|
||
| 7 2 | 1 1 | 25 | | 0.648952 |
|
||
| 7 2 | 2 1 | 26 | | 0.236142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.060658 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.060658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
Printed all double excitations greater than 0.041182
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.673724 18.332959
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.260701880674517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0358 %
|
||
|
||
Double Excitation Contribution : 2.9642 %
|
||
|
||
||T1||/||T2|| : 5.7216
|
||
|
||
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 | 41 | | 0.646288 |
|
||
| 6 3 | 2 1 | 42 | | 0.254945 |
|
||
| 7 2 | 1 1 | 25 | | -0.646288 |
|
||
| 7 2 | 2 1 | 26 | | -0.254945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.009862 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006889 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008315 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008409 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012176 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008989 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.012615 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008989 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009947 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007275 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008315 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008409 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012176 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.012615 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008989 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008989 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009947 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007275 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.009862 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006889 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015396 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.013206 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015396 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.013208 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.008071 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.008072 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.012580 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.012605 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009395 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.014359 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.006977 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006941 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017104 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017105 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009799 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009800 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016154 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.010316 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016150 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.010314 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010006 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007299 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010002 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007296 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008626 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007222 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015396 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.013208 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015396 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.013206 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.008072 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.008071 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017104 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.012580 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009799 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.012605 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009395 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.014359 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.006977 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006941 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017105 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009800 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016150 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.010314 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010006 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007299 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016154 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.010316 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010002 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007296 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008626 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007222 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008315 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008409 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.020780 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011071 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011498 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008989 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007149 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.018747 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.017772 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012177 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.012423 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.013917 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.007821 |
|
||
| 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | -0.006914 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.019511 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.016785 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009949 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.010598 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007273 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011001 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.027731 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016864 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.011674 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008989 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010393 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007146 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008315 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008409 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.027731 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016864 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.011674 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008989 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010393 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.018747 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.017772 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012177 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.012423 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.013917 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.007821 |
|
||
| 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.006914 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.019511 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.016785 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009949 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.020780 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.011071 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011498 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008989 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007149 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.010598 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007273 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011001 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
Printed all double excitations greater than 0.006887
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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= 0.998939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6422612865 17.4768186289
|
||
2 0.6683129914 18.1857215828
|
||
3 0.9878550550 26.8809034456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.292164450376816
|
||
@@ 8 2 -108.266112745385982
|
||
@@ 8 3 -107.946570681825918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.6347 %
|
||
|
||
||T1||/||T2|| : 11.1041
|
||
|
||
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 | 41 | | 0.638672 |
|
||
| 6 3 | 2 1 | 42 | | 0.285507 |
|
||
| 7 2 | 1 1 | 25 | | 0.638672 |
|
||
| 7 2 | 2 1 | 26 | | 0.285507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004913 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004850 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007044 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004262 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004905 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003970 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004913 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004850 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007044 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004905 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004262 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003970 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007792 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005424 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008530 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006029 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003777 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005489 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013809 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006185 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013809 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006185 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007792 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005424 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008530 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006029 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003777 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005489 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.003588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 1.1174 %
|
||
|
||
||T1||/||T2|| : 8.6199
|
||
|
||
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 | 41 | | -0.650370 |
|
||
| 6 3 | 2 1 | 42 | | -0.260251 |
|
||
| 7 2 | 1 1 | 25 | | 0.650370 |
|
||
| 7 2 | 2 1 | 26 | | 0.260251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3919 % / 11.9018 %
|
||
|
||
||T1||/||T2|| : 2.6710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.902343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.190722 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075989 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.092042 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.190722 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075989 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.092042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.187303
|
||
|
||
|
||
Printed all double excitations greater than 0.070125
|
||
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= 0.987855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642262 17.476832
|
||
2 0.668318 18.185847
|
||
3 0.987940 26.883205
|
||
|
||
Converged root to diff. -0.000085 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.946486098761369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.6347 %
|
||
|
||
||T1||/||T2|| : 11.1043
|
||
|
||
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 | 41 | | 0.638671 |
|
||
| 6 3 | 2 1 | 42 | | 0.285508 |
|
||
| 7 2 | 1 1 | 25 | | 0.638671 |
|
||
| 7 2 | 2 1 | 26 | | 0.285508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004086 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003737 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008250 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004284 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007216 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003670 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004086 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003737 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007717 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006638 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004772 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005235 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004363 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006173 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004914 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004848 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007045 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008201 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004828 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003826 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006334 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005273 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005004 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006433 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005951 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004648 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004261 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007689 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004927 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004906 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003699 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003969 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004772 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005235 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007717 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006638 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004363 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008201 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006173 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004828 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004914 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004848 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007045 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003826 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007689 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004927 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004906 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003699 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006334 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005273 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005004 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006433 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005951 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004648 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004261 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003969 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004298 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004472 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004194 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010038 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005388 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005505 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004573 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007791 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008581 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005423 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008529 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006120 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003697 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006028 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005588 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006498 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003776 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.009112 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007947 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005108 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005140 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003631 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003715 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005488 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013808 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.007021 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006184 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004399 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004298 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004472 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004194 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013808 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.007021 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006184 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004399 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007791 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008581 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005423 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008529 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006120 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003697 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006028 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005588 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006498 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003776 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.009112 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007947 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005108 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008250 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010038 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005388 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007216 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005505 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004573 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005140 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003631 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003715 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005488 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.003588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 1.1174 %
|
||
|
||
||T1||/||T2|| : 8.6199
|
||
|
||
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 | 41 | | -0.650370 |
|
||
| 6 3 | 2 1 | 42 | | -0.260251 |
|
||
| 7 2 | 1 1 | 25 | | 0.650370 |
|
||
| 7 2 | 2 1 | 26 | | 0.260251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032077 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3902 % / 11.7822 %
|
||
|
||
||T1||/||T2|| : 2.6861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.902966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.189583 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.075555 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.091588 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.189583 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.075555 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.091588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.187433
|
||
|
||
|
||
Printed all double excitations greater than 0.069778
|
||
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= 0.668318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642546 17.484574
|
||
2 0.668917 18.202159
|
||
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= 0.668917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642546 17.484573
|
||
2 0.668917 18.202152
|
||
|
||
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 -108.265508939690562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1664 % / 0.6257 %
|
||
|
||
||T1||/||T2|| : 11.1911
|
||
|
||
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 | 41 | | 0.638713 |
|
||
| 6 3 | 2 1 | 42 | | 0.285479 |
|
||
| 7 2 | 1 1 | 25 | | 0.638713 |
|
||
| 7 2 | 2 1 | 26 | | 0.285479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004072 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003726 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004258 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008060 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004258 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007166 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003653 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004072 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003726 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007673 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004743 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006090 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004826 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004809 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007009 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008122 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003790 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006160 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005199 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006375 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005907 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007636 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003946 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004743 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007673 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008122 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006090 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004826 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004809 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007009 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003790 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007636 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006160 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005199 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006375 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005907 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003946 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004276 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004453 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004187 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009824 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005356 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005465 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007563 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008378 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005275 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008342 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006060 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003657 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005974 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005547 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006459 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003764 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008910 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007885 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005076 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005129 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003660 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005421 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013563 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006980 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006145 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004276 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004453 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004187 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013563 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006980 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006145 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007563 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008378 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005275 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008342 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006060 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003657 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005974 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005547 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006459 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003764 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008910 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007885 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005076 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008060 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009824 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005356 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007166 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005465 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005129 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003660 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005421 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.003560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2063 % / 1.0916 %
|
||
|
||
||T1||/||T2|| : 8.7208
|
||
|
||
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 | 41 | | -0.650502 |
|
||
| 6 3 | 2 1 | 42 | | -0.260207 |
|
||
| 7 2 | 1 1 | 25 | | 0.650502 |
|
||
| 7 2 | 2 1 | 26 | | 0.260207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031288 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022784
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.642546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.642569 17.485182
|
||
|
||
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 -108.291857104489793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1662 % / 0.6252 %
|
||
|
||
||T1||/||T2|| : 11.1964
|
||
|
||
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 | 41 | | 0.638718 |
|
||
| 6 3 | 2 1 | 42 | | 0.285473 |
|
||
| 7 2 | 1 1 | 25 | | 0.638718 |
|
||
| 7 2 | 2 1 | 26 | | 0.285473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.004071 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003725 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.004255 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008050 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.004255 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007160 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003652 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.004071 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003725 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007670 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006628 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004740 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005228 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004348 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006087 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004822 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004807 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.007007 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008119 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004796 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | -0.003789 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.006153 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005198 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004957 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.006370 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.005906 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004625 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004246 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007633 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004902 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004894 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003692 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003945 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004740 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005228 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007670 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006628 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004348 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008119 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.006087 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004796 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004822 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004807 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.007007 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | -0.003789 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007633 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004902 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004894 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003692 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.006153 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005198 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004957 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.006370 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.005906 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004625 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004246 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003945 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004274 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004449 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004186 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009811 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.005353 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005461 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004566 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007554 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.008368 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005269 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.008334 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006059 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.003654 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.005970 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.005544 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.006455 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003763 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.008900 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.007881 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005074 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005128 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003623 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003655 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005415 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013550 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006976 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006142 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004403 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004274 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004449 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004186 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013550 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006976 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006142 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004403 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007554 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.008368 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.005269 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008334 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006059 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.003654 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.005970 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.005544 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.006455 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003763 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.008900 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.007881 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005074 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008050 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009811 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005353 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007160 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005461 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004566 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.005128 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003623 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003655 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005415 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.003558
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total MP2 energy: -108.9111177117
|
||
Total CC2 energy: -108.9131658556
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6335893 | 17.24084 | 139056.778 | 95.65 |
|
||
| ^1Ag | 2 | 0.6583476 | 17.91455 | 144490.601 | 96.31 |
|
||
| ^1Ag | 3 | 0.7233250 | 19.68268 | 158751.493 | 95.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5741825 | 15.62430 | 126018.485 | 99.14 |
|
||
| ^3Ag | 2 | 0.6381339 | 17.36451 | 140054.210 | 98.53 |
|
||
| ^3Ag | 3 | 0.7136003 | 19.41805 | 156617.171 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 |
|
||
| ^1B3u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 |
|
||
| ^1B3u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 |
|
||
| ^3B3u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 |
|
||
| ^3B3u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5984364 | 16.28428 | 131341.597 | 96.05 |
|
||
| ^1B2u | 2 | 0.6371714 | 17.33832 | 139842.953 | 95.87 |
|
||
| ^1B2u | 3 | 0.7793729 | 21.20782 | 171052.587 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5098686 | 13.87423 | 111903.214 | 99.12 |
|
||
| ^3B2u | 2 | 0.6266967 | 17.05328 | 137544.027 | 98.72 |
|
||
| ^3B2u | 3 | 0.7697025 | 20.94467 | 168930.177 | 98.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8030361 | 21.85173 | 176246.061 | 96.92 |
|
||
| ^1B1g | 2 | 0.8074944 | 21.97304 | 177224.528 | 97.00 |
|
||
| ^1B1g | 3 | 1.0030836 | 27.29529 | 220151.406 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7948043 | 21.62772 | 174439.375 | 99.04 |
|
||
| ^3B1g | 2 | 0.8084786 | 21.99982 | 177440.542 | 98.96 |
|
||
| ^3B1g | 3 | 0.9888658 | 26.90841 | 217030.950 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6161569 | 16.76648 | 135230.802 | 96.18 |
|
||
| ^1B1u | 2 | 0.6421086 | 17.47266 | 140926.547 | 95.06 |
|
||
| ^1B1u | 3 | 0.7396927 | 20.12806 | 162343.774 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5772085 | 15.70664 | 126682.623 | 99.27 |
|
||
| ^3B1u | 2 | 0.6183028 | 16.82488 | 135701.780 | 99.35 |
|
||
| ^3B1u | 3 | 0.6387657 | 17.38170 | 140192.865 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 |
|
||
| ^1B2g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 |
|
||
| ^1B2g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 |
|
||
| ^3B2g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 |
|
||
| ^3B2g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5427541 | 14.76909 | 119120.746 | 96.19 |
|
||
| ^1B3g | 2 | 0.6570669 | 17.87970 | 144209.514 | 96.06 |
|
||
| ^1B3g | 3 | 0.8098918 | 22.03828 | 177750.698 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4919474 | 13.38657 | 107969.978 | 99.08 |
|
||
| ^3B3g | 2 | 0.6522670 | 17.74909 | 143156.066 | 98.80 |
|
||
| ^3B3g | 3 | 0.8028954 | 21.84790 | 176215.175 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6807443 | 18.52399 | 149406.101 | 97.91 |
|
||
| ^1Au | 2 | 0.6903422 | 18.78517 | 151512.608 | 97.62 |
|
||
| ^1Au | 3 | 1.0202361 | 27.76204 | 223915.948 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6489293 | 17.65826 | 142423.515 | 99.42 |
|
||
| ^3Au | 2 | 0.6809272 | 18.52897 | 149446.254 | 99.24 |
|
||
| ^3Au | 3 | 1.0071518 | 27.40600 | 221044.273 | 98.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2795765501
|
||
2 ^1Ag -108.2548182305
|
||
3 ^1Ag -108.1898408228
|
||
1 ^3Ag -108.3389833831
|
||
2 ^3Ag -108.2750319148
|
||
3 ^3Ag -108.1995655108
|
||
1 ^1B3u -108.3147295010
|
||
2 ^1B3u -108.2759944733
|
||
3 ^1B3u -108.1337929181
|
||
1 ^3B3u -108.4032972940
|
||
2 ^3B3u -108.2864691526
|
||
3 ^3B3u -108.1434633270
|
||
1 ^1B2u -108.3147295010
|
||
2 ^1B2u -108.2759944733
|
||
3 ^1B2u -108.1337929181
|
||
1 ^3B2u -108.4032972940
|
||
2 ^3B2u -108.2864691526
|
||
3 ^3B2u -108.1434633270
|
||
1 ^1B1g -108.1101297058
|
||
2 ^1B1g -108.1056714842
|
||
3 ^1B1g -107.9100822356
|
||
1 ^3B1g -108.1183615726
|
||
2 ^3B1g -108.1046872521
|
||
3 ^3B1g -107.9243000794
|
||
1 ^1B1u -108.2970089807
|
||
2 ^1B1u -108.2710572541
|
||
3 ^1B1u -108.1734731890
|
||
1 ^3B1u -108.3359573506
|
||
2 ^3B1u -108.2948630459
|
||
3 ^3B1u -108.2744001580
|
||
1 ^1B2g -108.3704117977
|
||
2 ^1B2g -108.2560989569
|
||
3 ^1B2g -108.1032740755
|
||
1 ^3B2g -108.4212184324
|
||
2 ^3B2g -108.2608988192
|
||
3 ^3B2g -108.1102704350
|
||
1 ^1B3g -108.3704117977
|
||
2 ^1B3g -108.2560989569
|
||
3 ^1B3g -108.1032740755
|
||
1 ^3B3g -108.4212184324
|
||
2 ^3B3g -108.2608988192
|
||
3 ^3B3g -108.1102704350
|
||
1 ^1Au -108.2324215644
|
||
2 ^1Au -108.2228236134
|
||
3 ^1Au -107.8929297169
|
||
1 ^3Au -108.2642365662
|
||
2 ^3Au -108.2322386123
|
||
3 ^3Au -107.9060140346
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total RSTAR energy: -108.9131658556
|
||
Total CCSD energy: -108.9216505065
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6366797 | 17.32494 | 139735.040 | 95.12 |
|
||
| ^1Ag | 2 | 0.6581532 | 17.90926 | 144447.927 | 95.39 |
|
||
| ^1Ag | 3 | 0.7283520 | 19.81947 | 159854.782 | 94.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5728834 | 15.58895 | 125733.363 | 99.01 |
|
||
| ^3Ag | 2 | 0.6407606 | 17.43598 | 140630.705 | 98.48 |
|
||
| ^3Ag | 3 | 0.7196095 | 19.58157 | 157936.035 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 |
|
||
| ^1B3u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 |
|
||
| ^1B3u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 |
|
||
| ^3B3u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 |
|
||
| ^3B3u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5947301 | 16.18343 | 130528.157 | 94.47 |
|
||
| ^1B2u | 2 | 0.6380278 | 17.36162 | 140030.922 | 95.23 |
|
||
| ^1B2u | 3 | 0.7761781 | 21.12088 | 170351.409 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5074202 | 13.80761 | 111365.863 | 98.91 |
|
||
| ^3B2u | 2 | 0.6265334 | 17.04884 | 137508.192 | 98.60 |
|
||
| ^3B2u | 3 | 0.7659382 | 20.84224 | 168103.996 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7985950 | 21.73087 | 175271.331 | 96.25 |
|
||
| ^1B1g | 2 | 0.8025961 | 21.83975 | 176149.485 | 96.25 |
|
||
| ^1B1g | 3 | 0.9940870 | 27.05048 | 218176.865 | 92.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7900390 | 21.49806 | 173393.522 | 98.88 |
|
||
| ^3B1g | 2 | 0.8036063 | 21.86724 | 176371.203 | 98.79 |
|
||
| ^3B1g | 3 | 0.9842751 | 26.78349 | 216023.402 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6154957 | 16.74849 | 135085.687 | 95.33 |
|
||
| ^1B1u | 2 | 0.6461560 | 17.58280 | 141814.838 | 94.37 |
|
||
| ^1B1u | 3 | 0.7428888 | 20.21503 | 163045.246 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5748853 | 15.64342 | 126172.736 | 99.15 |
|
||
| ^3B1u | 2 | 0.6127331 | 16.67332 | 134479.376 | 99.24 |
|
||
| ^3B1u | 3 | 0.6422148 | 17.47555 | 140949.852 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 |
|
||
| ^1B2g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 |
|
||
| ^1B2g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 |
|
||
| ^3B2g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 |
|
||
| ^3B2g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5409658 | 14.72043 | 118728.274 | 95.09 |
|
||
| ^1B3g | 2 | 0.6569138 | 17.87553 | 144175.912 | 95.17 |
|
||
| ^1B3g | 3 | 0.8088500 | 22.00993 | 177522.044 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4903745 | 13.34377 | 107624.772 | 98.93 |
|
||
| ^3B3g | 2 | 0.6506489 | 17.70506 | 142800.928 | 98.60 |
|
||
| ^3B3g | 3 | 0.8019584 | 21.82240 | 176009.530 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6765716 | 18.41045 | 148490.312 | 97.43 |
|
||
| ^1Au | 2 | 0.6833642 | 18.59529 | 149981.113 | 96.52 |
|
||
| ^1Au | 3 | 1.0146804 | 27.61086 | 222696.595 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6440686 | 17.52600 | 141356.723 | 99.32 |
|
||
| ^3Au | 2 | 0.6729284 | 18.31131 | 147690.707 | 98.95 |
|
||
| ^3Au | 3 | 0.9989388 | 27.18251 | 219241.731 | 97.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2849708121
|
||
2 ^1Ag -108.2634973197
|
||
3 ^1Ag -108.1932985211
|
||
1 ^3Ag -108.3487671464
|
||
2 ^3Ag -108.2808898640
|
||
3 ^3Ag -108.2020409767
|
||
1 ^1B3u -108.3269204557
|
||
2 ^1B3u -108.2836226757
|
||
3 ^1B3u -108.1454723689
|
||
1 ^3B3u -108.4142302946
|
||
2 ^3B3u -108.2951170763
|
||
3 ^3B3u -108.1557123385
|
||
1 ^1B2u -108.3269204557
|
||
2 ^1B2u -108.2836226757
|
||
3 ^1B2u -108.1454723689
|
||
1 ^3B2u -108.4142302946
|
||
2 ^3B2u -108.2951170763
|
||
3 ^3B2u -108.1557123385
|
||
1 ^1B1g -108.1230555554
|
||
2 ^1B1g -108.1190543912
|
||
3 ^1B1g -107.9275635557
|
||
1 ^3B1g -108.1316114815
|
||
2 ^3B1g -108.1180441711
|
||
3 ^3B1g -107.9373754536
|
||
1 ^1B1u -108.3061548227
|
||
2 ^1B1u -108.2754945555
|
||
3 ^1B1u -108.1787616990
|
||
1 ^3B1u -108.3467652157
|
||
2 ^3B1u -108.3089173806
|
||
3 ^3B1u -108.2794357211
|
||
1 ^1B2g -108.3806846802
|
||
2 ^1B2g -108.2647367105
|
||
3 ^1B2g -108.1128005517
|
||
1 ^3B2g -108.4312759610
|
||
2 ^3B2g -108.2710016000
|
||
3 ^3B2g -108.1196920708
|
||
1 ^1B3g -108.3806846802
|
||
2 ^1B3g -108.2647367105
|
||
3 ^1B3g -108.1128005517
|
||
1 ^3B3g -108.4312759610
|
||
2 ^3B3g -108.2710016000
|
||
3 ^3B3g -108.1196920708
|
||
1 ^1Au -108.2450788576
|
||
2 ^1Au -108.2382862700
|
||
3 ^1Au -107.9069701507
|
||
1 ^3Au -108.2775818804
|
||
2 ^3Au -108.2487221252
|
||
3 ^3Au -107.9227116700
|
||
|
||
|
||
Total SCF energy: -108.4845740250
|
||
Total RSTAR energy: -108.9216505065
|
||
Total CC3 energy: -108.9344257368
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6329963 | 17.22470 | 138926.621 | 93.71 |
|
||
| ^1Ag | 2 | 0.6561567 | 17.85493 | 144009.754 | 94.26 |
|
||
| ^1Ag | 3 | 0.7249438 | 19.72673 | 159106.782 | 93.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5708784 | 15.53439 | 125293.333 | 98.77 |
|
||
| ^3Ag | 2 | 0.6388357 | 17.38360 | 140208.218 | 98.02 |
|
||
| ^3Ag | 3 | 0.7165175 | 19.49743 | 157257.417 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 |
|
||
| ^1B3u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 |
|
||
| ^1B3u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 |
|
||
| ^3B3u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 |
|
||
| ^3B3u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5930540 | 16.13782 | 130160.301 | 93.03 |
|
||
| ^1B2u | 2 | 0.6352939 | 17.28723 | 139430.900 | 93.93 |
|
||
| ^1B2u | 3 | 0.7703476 | 20.96223 | 169071.759 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5072099 | 13.80188 | 111319.698 | 98.66 |
|
||
| ^3B2u | 2 | 0.6244871 | 16.99316 | 137059.084 | 98.21 |
|
||
| ^3B2u | 3 | 0.7608544 | 20.70390 | 166988.240 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7933440 | 21.58799 | 174118.883 | 95.25 |
|
||
| ^1B1g | 2 | 0.7972700 | 21.69482 | 174980.541 | 95.19 |
|
||
| ^1B1g | 3 | 0.9812394 | 26.70088 | 215357.154 | 68.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7852845 | 21.36868 | 172350.014 | 98.54 |
|
||
| ^3B1g | 2 | 0.7984276 | 21.72632 | 175234.607 | 98.43 |
|
||
| ^3B1g | 3 | 0.9821362 | 26.72529 | 215553.984 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6128007 | 16.67516 | 134494.214 | 94.31 |
|
||
| ^1B1u | 2 | 0.6432490 | 17.50370 | 141176.834 | 92.61 |
|
||
| ^1B1u | 3 | 0.7409919 | 20.16341 | 162628.917 | 93.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5737420 | 15.61231 | 125921.806 | 98.96 |
|
||
| ^3B1u | 2 | 0.6112139 | 16.63198 | 134145.948 | 99.10 |
|
||
| ^3B1u | 3 | 0.6400333 | 17.41619 | 140471.064 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 |
|
||
| ^1B2g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 |
|
||
| ^1B2g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 |
|
||
| ^3B2g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 |
|
||
| ^3B2g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5390876 | 14.66932 | 118316.052 | 93.95 |
|
||
| ^1B3g | 2 | 0.6557772 | 17.84461 | 143926.456 | 93.89 |
|
||
| ^1B3g | 3 | 0.8026226 | 21.84047 | 176155.307 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4889077 | 13.30386 | 107302.837 | 98.70 |
|
||
| ^3B3g | 2 | 0.6499066 | 17.68486 | 142638.001 | 98.23 |
|
||
| ^3B3g | 3 | 0.7963760 | 21.67049 | 174784.336 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6737239 | 18.33296 | 147865.294 | 97.04 |
|
||
| ^1Au | 2 | 0.6794966 | 18.49004 | 149132.262 | 95.76 |
|
||
| ^1Au | 3 | 1.0126593 | 27.55586 | 222253.026 | 93.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6425686 | 17.48518 | 141027.512 | 99.21 |
|
||
| ^3Au | 2 | 0.6689168 | 18.20215 | 146810.266 | 98.70 |
|
||
| ^3Au | 3 | 0.9879396 | 26.88321 | 216827.686 | 87.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3014294711
|
||
2 ^1Ag -108.2782690131
|
||
3 ^1Ag -108.2094818926
|
||
1 ^3Ag -108.3635473034
|
||
2 ^3Ag -108.2955900860
|
||
3 ^3Ag -108.2179082152
|
||
1 ^1B3u -108.3413717651
|
||
2 ^1B3u -108.2991318039
|
||
3 ^1B3u -108.1640781133
|
||
1 ^3B3u -108.4272158685
|
||
2 ^3B3u -108.3099385946
|
||
3 ^3B3u -108.1735713245
|
||
1 ^1B2u -108.3413717651
|
||
2 ^1B2u -108.2991318039
|
||
3 ^1B2u -108.1640781133
|
||
1 ^3B2u -108.4272158685
|
||
2 ^3B2u -108.3099385946
|
||
3 ^3B2u -108.1735713245
|
||
1 ^1B1g -108.1410817237
|
||
2 ^1B1g -108.1371557203
|
||
3 ^1B1g -107.9531863366
|
||
1 ^3B1g -108.1491412833
|
||
2 ^3B1g -108.1359981119
|
||
3 ^3B1g -107.9522895099
|
||
1 ^1B1u -108.3216250024
|
||
2 ^1B1u -108.2911767470
|
||
3 ^1B1u -108.1934338641
|
||
1 ^3B1u -108.3606837698
|
||
2 ^3B1u -108.3232118175
|
||
3 ^3B1u -108.2943924717
|
||
1 ^1B2g -108.3953381338
|
||
2 ^1B2g -108.2786485463
|
||
3 ^1B2g -108.1318030936
|
||
1 ^3B2g -108.4455180324
|
||
2 ^3B2g -108.2845191801
|
||
3 ^3B2g -108.1380496974
|
||
1 ^1B3g -108.3953381338
|
||
2 ^1B3g -108.2786485463
|
||
3 ^1B3g -108.1318030936
|
||
1 ^3B3g -108.4455180324
|
||
2 ^3B3g -108.2845191801
|
||
3 ^3B3g -108.1380496974
|
||
1 ^1Au -108.2607018807
|
||
2 ^1Au -108.2549291461
|
||
3 ^1Au -107.9217664320
|
||
1 ^3Au -108.2918571045
|
||
2 ^3Au -108.2655089397
|
||
3 ^3Au -107.9464860988
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 71794.132 18971.833
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:00:57 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 hours 56 minutes 38 seconds
|
||
Total wall time used in DALTON: 5 hours 16 minutes 14 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:00:57 2020
|
||
Host name : nazare116
|