18836 lines
855 KiB
Plaintext
18836 lines
855 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) : Thu Jan 23 20:06:24 2020
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Host name : nazare090.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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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
|
||
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 3.000
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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 1.50000000 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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* 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
|
||
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
|
||
--------------------
|
||
|
||
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 1.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.645670 0.000000 1.000000 0.000000
|
||
IC 17.645670 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28640.40 MHz ( 0.955341 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.59 seconds
|
||
Total CPU time used in HERMIT: 2.79 seconds
|
||
Total wall time used in HERMIT: 0.72 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
|
||
-15.670204 -1.181936 -0.539785
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.671289 -0.868177 -0.346210
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.438003
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.438003
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:24 2020
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-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 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011984
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011607
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012053
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011524
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011596
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011557
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011561
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011560
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478
|
||
0.78252838 1.13934873 1.24562556 1.54740110 2.43159605
|
||
2.66854047 2.92618340 2.97275743 3.20176969 3.96197827
|
||
6.33298066 6.75022468 7.10287251 7.12106609 8.72568289
|
||
8.72722373 8.86883058 9.39185202
|
||
|
||
2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
|
||
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
|
||
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
|
||
25.83582155
|
||
|
||
3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
|
||
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
|
||
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
|
||
25.83582155
|
||
|
||
4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251
|
||
8.72568289 8.86883058 10.55622679
|
||
|
||
5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878
|
||
1.02943697 1.22474128 1.39872576 2.47977154 2.97858766
|
||
2.99905793 3.09474931 3.19739954 4.26045894 5.11353558
|
||
6.76907445 7.13194666 7.70081278 8.07541158 8.69532922
|
||
9.05715983 9.21776121
|
||
|
||
6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
|
||
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
|
||
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
|
||
26.03466265
|
||
|
||
7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
|
||
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
|
||
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
|
||
26.03466265
|
||
|
||
8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278
|
||
9.05715983 9.21776121 11.05072130
|
||
|
||
E(LUMO) : -0.02153283 au (symmetry 7)
|
||
- E(HOMO) : -0.47190811 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.45037528 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.608 0.333
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.639310638954
|
||
@ Nuclear repulsion: 16.333333333333
|
||
@ Electronic energy: -124.972643972288
|
||
|
||
@ Final gradient norm: 0.000000976945
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:25 2020
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 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 0.7087 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309
|
||
2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638
|
||
3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080
|
||
4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212
|
||
5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480
|
||
6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603
|
||
7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289
|
||
8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583
|
||
9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242
|
||
10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799
|
||
11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799
|
||
12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508
|
||
13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106
|
||
14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106
|
||
15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089
|
||
16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653
|
||
17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653
|
||
18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554
|
||
19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048
|
||
20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048
|
||
21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041
|
||
22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027
|
||
23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027
|
||
24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253
|
||
26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507
|
||
27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253
|
||
29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404
|
||
30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146
|
||
2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942
|
||
3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211
|
||
4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695
|
||
5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524
|
||
6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777
|
||
7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363
|
||
8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138
|
||
9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040
|
||
10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742
|
||
11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742
|
||
12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493
|
||
13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803
|
||
14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803
|
||
15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481
|
||
16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561
|
||
17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561
|
||
18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854
|
||
19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068
|
||
20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068
|
||
21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068
|
||
22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107
|
||
23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107
|
||
24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114
|
||
25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574
|
||
26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149
|
||
27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031
|
||
28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574
|
||
29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031
|
||
30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
|
||
2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
|
||
3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
|
||
4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
|
||
5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
|
||
6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
|
||
7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888
|
||
8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
|
||
9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
|
||
10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804
|
||
11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
|
||
12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
|
||
13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
|
||
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
|
||
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
|
||
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.1095 -0.0282 0.0000 -4.1684
|
||
2 N :px 0.3844 -0.1723 0.0000 0.6022
|
||
3 N :px -1.6759 0.9690 -0.0000 5.3395
|
||
4 N :px 0.1161 -0.0649 -0.0000 0.8419
|
||
5 N :dxz 0.2650 0.0292 -0.0000 0.1680
|
||
6 N :dxz -1.9350 0.2838 0.0000 -0.6790
|
||
7 N :dxz 0.4992 -0.0553 -0.0000 0.0562
|
||
8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485
|
||
9 N :fxyy 0.0100 -0.0304 0.0112 0.1485
|
||
10 N :fxzz 0.0361 0.0603 -0.0000 0.0751
|
||
11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295
|
||
12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295
|
||
13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864
|
||
14 N :g500 0.1317 0.1282 -0.1429 0.0749
|
||
15 N :g500 0.1317 0.1282 0.4288 0.0749
|
||
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
|
||
2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
|
||
3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
|
||
4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
|
||
5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
|
||
6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
|
||
7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888
|
||
8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
|
||
9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
|
||
10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804
|
||
11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
|
||
12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
|
||
13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
|
||
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
|
||
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
|
||
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.1095 -0.0282 -0.0000 -4.1684
|
||
2 N :py 0.3844 -0.1723 -0.0000 0.6022
|
||
3 N :py -1.6759 0.9690 0.0000 5.3395
|
||
4 N :py 0.1161 -0.0649 0.0000 0.8419
|
||
5 N :dyz 0.2650 0.0292 -0.0000 0.1680
|
||
6 N :dyz -1.9350 0.2838 0.0000 -0.6790
|
||
7 N :dyz 0.4992 -0.0553 -0.0000 0.0562
|
||
8 N :fxxy 0.0100 -0.0304 0.0112 0.1485
|
||
9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485
|
||
10 N :fyzz 0.0361 0.0603 0.0000 0.0751
|
||
11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295
|
||
12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295
|
||
13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864
|
||
14 N :g500 0.1317 0.1282 0.4288 0.0749
|
||
15 N :g500 0.1317 0.1282 -0.1429 0.0749
|
||
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247
|
||
2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969
|
||
3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981
|
||
4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931
|
||
5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415
|
||
6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871
|
||
7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871
|
||
8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3540
|
||
2 N :dxy 14.1639
|
||
3 N :dxy -0.7612
|
||
6 N :g500 -1.5645
|
||
7 N :g500 -1.5645
|
||
8 N :g500 -1.5940
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680
|
||
2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630
|
||
3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623
|
||
4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718
|
||
5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900
|
||
6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464
|
||
7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561
|
||
8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014
|
||
9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765
|
||
10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377
|
||
11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377
|
||
12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748
|
||
13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453
|
||
14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453
|
||
15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441
|
||
16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365
|
||
17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365
|
||
18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902
|
||
19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211
|
||
20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211
|
||
22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379
|
||
23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379
|
||
24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352
|
||
25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099
|
||
26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198
|
||
27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309
|
||
28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099
|
||
29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309
|
||
30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963
|
||
2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294
|
||
3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550
|
||
4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559
|
||
5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263
|
||
6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501
|
||
7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906
|
||
8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475
|
||
9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506
|
||
10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717
|
||
11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717
|
||
12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523
|
||
13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604
|
||
14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604
|
||
15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867
|
||
16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515
|
||
17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515
|
||
18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651
|
||
19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086
|
||
20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086
|
||
21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165
|
||
22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516
|
||
23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516
|
||
24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287
|
||
25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599
|
||
26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199
|
||
27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179
|
||
28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599
|
||
29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179
|
||
30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
|
||
2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
|
||
3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292
|
||
4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
|
||
5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
|
||
6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
|
||
7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281
|
||
8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
|
||
9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
|
||
10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852
|
||
11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
|
||
12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
|
||
13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
|
||
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
|
||
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
|
||
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1381 0.0000 1.0959
|
||
2 N :px 0.7235 -0.0000 -0.1947
|
||
3 N :px -2.8311 -0.0000 -1.2182
|
||
4 N :px -0.1686 -0.0000 -0.4022
|
||
5 N :dxz 0.0380 0.0000 0.6683
|
||
6 N :dxz -0.0259 0.0000 -2.2272
|
||
7 N :dxz 1.1535 0.0000 0.5134
|
||
9 N :fxyy -0.0038 -0.0252 0.0072
|
||
10 N :fxzz 0.0678 0.0000 -0.1981
|
||
11 N :fxxx 0.4313 0.0018 0.1056
|
||
12 N :fxyy 0.4313 -0.0053 0.1056
|
||
13 N :fxzz -0.5468 0.0000 -0.0070
|
||
14 N :g500 0.0184 -0.1455 0.0718
|
||
15 N :g500 0.0184 0.4365 0.0718
|
||
16 N :g500 -0.0030 -0.0000 0.4193
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
|
||
2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
|
||
3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292
|
||
4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
|
||
5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
|
||
6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
|
||
7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281
|
||
8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
|
||
9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
|
||
10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852
|
||
11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
|
||
12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
|
||
13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
|
||
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
|
||
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
|
||
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1381 -0.0000 1.0959
|
||
2 N :py 0.7235 -0.0000 -0.1947
|
||
3 N :py -2.8311 0.0000 -1.2182
|
||
4 N :py -0.1686 -0.0000 -0.4022
|
||
5 N :dyz 0.0380 0.0000 0.6683
|
||
6 N :dyz -0.0259 -0.0000 -2.2272
|
||
7 N :dyz 1.1535 0.0000 0.5134
|
||
8 N :fxxy -0.0038 -0.0252 0.0072
|
||
10 N :fyzz 0.0678 -0.0000 -0.1981
|
||
11 N :fxxy 0.4313 -0.0053 0.1056
|
||
12 N :fyyy 0.4313 0.0018 0.1056
|
||
13 N :fyzz -0.5468 -0.0000 -0.0070
|
||
14 N :g500 0.0184 0.4365 0.0718
|
||
15 N :g500 0.0184 -0.1455 0.0718
|
||
16 N :g500 -0.0030 0.0000 0.4193
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605
|
||
2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863
|
||
3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671
|
||
4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136
|
||
5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418
|
||
6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347
|
||
7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347
|
||
8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.0437
|
||
2 N :dxy 16.7715
|
||
3 N :dxy -1.1255
|
||
4 N :fxyz -0.0271
|
||
5 N :fxyz 0.0162
|
||
6 N :g500 -1.8287
|
||
7 N :g500 -1.8287
|
||
8 N :g500 -1.7856
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:06:25 2020
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
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 : -109.3186418915696976
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3154868091107517
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3530051093911197
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3657829185718100
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3660946762362585
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3661911763632020
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3662017766635870
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3662146396845003
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3662178651615449
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3662163532009544
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3662166547340888
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3662164481520733
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3662164486524517
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.366216448652
|
||
Final 2-norm of the CC vector function: 2.39478750D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total MP2 energy: -109.3186418916
|
||
|
||
Total CC2 energy: -109.3662164487
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5408339901 14.7168414973
|
||
2 0.6157933370 16.7565890859
|
||
3 0.6350472424 17.2805145057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.825382458593495
|
||
@@ 1 2 -108.750423111696165
|
||
@@ 1 3 -108.731169206204484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9465 %
|
||
|
||
Double Excitation Contribution : 8.0535 %
|
||
|
||
||T1||/||T2|| : 3.3789
|
||
|
||
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 | | 0.936430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | 0.062901 |
|
||
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | 0.062901 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.066776 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117472 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.191777
|
||
|
||
Printed all double excitations greater than 0.056758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5240 %
|
||
|
||
Double Excitation Contribution : 15.4760 %
|
||
|
||
||T1||/||T2|| : 2.3370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.879245 |
|
||
| 5 5 | 2 2 | 141 | | 0.189754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.088593 |
|
||
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | 0.091392 |
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.111754 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.181111 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.111754 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.181111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.183874
|
||
|
||
Printed all double excitations greater than 0.078679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4222 %
|
||
|
||
Double Excitation Contribution : 11.5778 %
|
||
|
||
||T1||/||T2|| : 2.7635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.655834 |
|
||
| 3 3 | 1 1 | 97 | | 0.655834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.171395 |
|
||
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.101898 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.171395 |
|
||
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.101898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.188066
|
||
|
||
Printed all double excitations greater than 0.068052
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5202462648 14.1566209955
|
||
2 0.5731769698 15.5969387453
|
||
3 0.6276104215 17.0781483129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.845970183844969
|
||
@@ 1 2 -108.793039478861871
|
||
@@ 1 3 -108.738606027177568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1154 % / 1.9127 %
|
||
|
||
||T1||/||T2|| : 5.6590
|
||
|
||
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 | | 0.940866 |
|
||
| 5 5 | 1 2 | 140 | | -0.200321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.036927 |
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.043919 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.043919 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057141 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
|
||
Printed all double excitations greater than 0.034803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7489 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5663 % / 2.6848 %
|
||
|
||
||T1||/||T2|| : 4.7459
|
||
|
||
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 | | 0.197518 |
|
||
| 5 5 | 1 2 | 140 | | 0.863259 |
|
||
| 5 5 | 2 2 | 141 | | 0.276436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.053652 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060677 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.069328 |
|
||
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.053652 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060677 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.069328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
|
||
Printed all single excitations greater than 0.195703
|
||
|
||
|
||
Printed all double excitations greater than 0.041237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3921 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3637 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 5.1688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.652572 |
|
||
| 3 3 | 1 1 | 97 | | 0.652572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.129136 |
|
||
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.038068 |
|
||
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.038068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9334
|
||
|
||
|
||
Printed all single excitations greater than 0.196359
|
||
|
||
|
||
Printed all double excitations greater than 0.037989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4491538217 12.2220972112
|
||
2 0.5730476724 15.5934203838
|
||
3 0.6279795220 17.0881920479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.917062626970676
|
||
@@ 2 2 -108.793168776269326
|
||
@@ 2 3 -108.738236926697212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.1410 %
|
||
|
||
Double Excitation Contribution : 20.8590 %
|
||
|
||
||T1||/||T2|| : 1.9478
|
||
|
||
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 | | 0.855262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.154770 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.253350 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208817 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.115974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.177922
|
||
|
||
Printed all double excitations greater than 0.091343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2547 %
|
||
|
||
Double Excitation Contribution : 4.7453 %
|
||
|
||
||T1||/||T2|| : 4.4803
|
||
|
||
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 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069956 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050480 |
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044409 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.073395 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.069093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195197
|
||
|
||
Printed all double excitations greater than 0.043567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0718 %
|
||
|
||
Double Excitation Contribution : 7.9282 %
|
||
|
||
||T1||/||T2|| : 3.4078
|
||
|
||
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 | | 0.906546 |
|
||
| 6 5 | 1 2 | 97 | | 0.270600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.077987 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088617 |
|
||
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.097892 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.095041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.191908
|
||
|
||
Printed all double excitations greater than 0.056314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3908208398 10.6347760301
|
||
2 0.5560171872 15.1299973088
|
||
3 0.6180358448 16.8176108281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.975395608812789
|
||
@@ 2 2 -108.810199261432899
|
||
@@ 2 3 -108.748180603862750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3537 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1747 % / 3.4715 %
|
||
|
||
||T1||/||T2|| : 4.5302
|
||
|
||
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 | | 0.959843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075761 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.073826 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094453 |
|
||
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.060286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.195298
|
||
|
||
|
||
Printed all double excitations greater than 0.043110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4713 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 8.1593
|
||
|
||
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 | | 0.968348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024589 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.030394 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.030375 |
|
||
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.032385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4964 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0548 % / 2.4488 %
|
||
|
||
||T1||/||T2|| : 5.2481
|
||
|
||
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 | | 0.937339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.039108 |
|
||
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.038411 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.063986 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.044380 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.045175 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.045312 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048470 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.050404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.196465
|
||
|
||
|
||
Printed all double excitations greater than 0.037436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4491538217 12.2220972112
|
||
2 0.5730476724 15.5934203838
|
||
3 0.6279795220 17.0881920479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.917062626970676
|
||
@@ 3 2 -108.793168776269326
|
||
@@ 3 3 -108.738236926697297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.1410 %
|
||
|
||
Double Excitation Contribution : 20.8590 %
|
||
|
||
||T1||/||T2|| : 1.9478
|
||
|
||
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 | | 0.855262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.098955 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208817 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.115974 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.253350 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.154770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.177922
|
||
|
||
Printed all double excitations greater than 0.091343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2547 %
|
||
|
||
Double Excitation Contribution : 4.7453 %
|
||
|
||
||T1||/||T2|| : 4.4803
|
||
|
||
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 | | 0.969715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050480 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069956 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044409 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.069093 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.073395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195197
|
||
|
||
Printed all double excitations greater than 0.043567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0718 %
|
||
|
||
Double Excitation Contribution : 7.9282 %
|
||
|
||
||T1||/||T2|| : 3.4078
|
||
|
||
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 | | 0.906546 |
|
||
| 7 5 | 1 2 | 97 | | 0.270600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088617 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.077987 |
|
||
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.057089 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.095041 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.097892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.191908
|
||
|
||
Printed all double excitations greater than 0.056314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3908208398 10.6347760301
|
||
2 0.5560171872 15.1299973088
|
||
3 0.6180358448 16.8176108281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.975395608812775
|
||
@@ 3 2 -108.810199261432899
|
||
@@ 3 3 -108.748180603862821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3537 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1747 % / 3.4715 %
|
||
|
||
||T1||/||T2|| : 4.5302
|
||
|
||
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 | | 0.959843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.046677 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094453 |
|
||
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.060286 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.075761 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.073826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.195298
|
||
|
||
|
||
Printed all double excitations greater than 0.043110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4713 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 8.1593
|
||
|
||
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 | | 0.968348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024589 |
|
||
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.032385 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.030394 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.030375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4964 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0548 % / 2.4488 %
|
||
|
||
||T1||/||T2|| : 5.2481
|
||
|
||
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 | | 0.937339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.039108 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.045312 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045175 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.063986 |
|
||
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.038411 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050404 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.048470 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.044380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
|
||
Printed all single excitations greater than 0.196465
|
||
|
||
|
||
Printed all double excitations greater than 0.037436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6350472408 17.2805144618
|
||
2 0.6424037619 17.4806955837
|
||
3 0.8810721825 23.9751936761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.731169207818908
|
||
@@ 4 2 -108.723812686725992
|
||
@@ 4 3 -108.485144266102807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.2214 %
|
||
|
||
Double Excitation Contribution : 16.7786 %
|
||
|
||
||T1||/||T2|| : 2.2271
|
||
|
||
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 | | 0.636266 |
|
||
| 3 2 | 1 1 | 25 | | 0.636240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.179191 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.153338 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.179197 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.153344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.182452
|
||
|
||
Printed all double excitations greater than 0.081923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6070 %
|
||
|
||
Double Excitation Contribution : 15.3930 %
|
||
|
||
||T1||/||T2|| : 2.3445
|
||
|
||
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 | | -0.641799 |
|
||
| 3 2 | 1 1 | 25 | | 0.641808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.158490 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.158490 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.158487 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.158487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.183964
|
||
|
||
Printed all double excitations greater than 0.078468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.3214 %
|
||
|
||
Double Excitation Contribution : 81.6786 %
|
||
|
||
||T1||/||T2|| : 0.4736
|
||
|
||
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 | | 0.181203 |
|
||
| 2 3 | 2 1 | 41 | | -0.236991 |
|
||
| 3 2 | 1 1 | 25 | | 0.181196 |
|
||
| 3 2 | 2 1 | 26 | | -0.236983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.465199 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.433106 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.465208 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.433129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.085607
|
||
|
||
Printed all double excitations greater than 0.180752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6351946994 17.2845270143
|
||
2 0.6418709496 17.4661970238
|
||
3 0.8811737830 23.9779583647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.731021749223601
|
||
@@ 4 2 -108.724345499013651
|
||
@@ 4 3 -108.485042665661922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4862 % / 3.6266 %
|
||
|
||
||T1||/||T2|| : 4.8285
|
||
|
||
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 | | 0.683046 |
|
||
| 3 2 | 1 1 | 25 | | 0.683072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.081952 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.068094 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.081947 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.068091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.195844
|
||
|
||
|
||
Printed all double excitations greater than 0.040560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5026 % / 4.4148 %
|
||
|
||
||T1||/||T2|| : 4.3973
|
||
|
||
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 | | -0.680360 |
|
||
| 3 2 | 1 1 | 25 | | 0.680366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.098034 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.069699 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.098033 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.069697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.195021
|
||
|
||
|
||
Printed all double excitations greater than 0.044350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.7503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 55.0404 %
|
||
|
||
||T1||/||T2|| : 0.9000
|
||
|
||
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 | | 0.261872 |
|
||
| 2 3 | 2 1 | 41 | | -0.382997 |
|
||
| 3 2 | 1 1 | 25 | | 0.261844 |
|
||
| 3 2 | 2 1 | 26 | | -0.382957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.391998 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.345182 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392037 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.133791
|
||
|
||
|
||
Printed all double excitations greater than 0.148660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2722709318 7.4088689348
|
||
2 0.3523160523 9.5870074628
|
||
3 0.5006749931 13.6240596026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.093945516836925
|
||
@@ 5 2 -109.013900396341100
|
||
@@ 5 3 -108.865541455515867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7780 %
|
||
|
||
Double Excitation Contribution : 3.2220 %
|
||
|
||
||T1||/||T2|| : 5.4806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690360 |
|
||
| 7 3 | 1 1 | 101 | | -0.690360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.045632 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196752
|
||
|
||
Printed all double excitations greater than 0.035900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8117 %
|
||
|
||
Double Excitation Contribution : 4.1883 %
|
||
|
||
||T1||/||T2|| : 4.7829
|
||
|
||
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 | | 0.582912 |
|
||
| 5 1 | 2 3 | 58 | | 0.261646 |
|
||
| 6 2 | 1 1 | 85 | | -0.517808 |
|
||
| 7 3 | 1 1 | 101 | | -0.517808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043520 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061913 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195767
|
||
|
||
Printed all double excitations greater than 0.040930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1913 %
|
||
|
||
Double Excitation Contribution : 6.8087 %
|
||
|
||
||T1||/||T2|| : 3.6996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.199684 |
|
||
| 5 1 | 1 3 | 57 | | 0.833305 |
|
||
| 6 2 | 1 1 | 85 | | 0.269995 |
|
||
| 7 3 | 1 1 | 101 | | 0.269995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070044 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076451 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.106338 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.106338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.193071
|
||
|
||
Printed all double excitations greater than 0.052187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.101
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1550316311 4.2186252789
|
||
2 0.2012891881 5.4773574349
|
||
3 0.3668298746 9.9819486576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.211184817538197
|
||
@@ 5 2 -109.164927260544033
|
||
@@ 5 3 -108.999386574044649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2518 % / 0.4691 %
|
||
|
||
||T1||/||T2|| : 11.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690467 |
|
||
| 7 3 | 1 1 | 101 | | 0.690467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004203 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003416 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006739 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007027 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005530 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005476 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.006503 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004719 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006739 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006503 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007027 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005530 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005476 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004719 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004203 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003416 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007403 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008852 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013373 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007243 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008013 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003938 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.015634 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003938 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003934 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003937 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.012837 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.013373 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011442 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007243 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008858 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008013 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003608 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015634 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007403 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008852 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007912 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005812 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003584 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003584 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009058 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004350 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003520 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005965 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009058 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005965 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005801 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008343 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006416 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005848 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.006185 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007459 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004742 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005229 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009201 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006026 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006934 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003769 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003763 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003898 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009201 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006026 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009058 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005965 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009058 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004350 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003520 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005965 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005801 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009201 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006026 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006185 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007459 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004742 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006416 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005848 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005229 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006934 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003769 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003763 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003898 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006026 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008343 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009201 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012837 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011442 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008858 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003608 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007912 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005812 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003934 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199278
|
||
|
||
|
||
Printed all double excitations greater than 0.003396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.5736 %
|
||
|
||
||T1||/||T2|| : 11.3926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.695285 |
|
||
| 7 3 | 1 1 | 101 | | 0.695285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003914 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006913 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007436 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005698 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005735 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006850 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004849 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006913 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.006850 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007436 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005698 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005735 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004849 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003914 |
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007777 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009003 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014495 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013389 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009762 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004270 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009446 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006804 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003698 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003745 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004606 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004803 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.016210 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003745 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003698 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004606 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004803 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012945 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.014495 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008391 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013389 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008052 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009762 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004270 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016210 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007777 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009003 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009446 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006804 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008913 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004579 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003650 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005931 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005544 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009257 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006264 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006153 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006220 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.007885 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.004746 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005096 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003625 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008904 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.005930 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008913 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004579 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003650 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005931 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005544 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.006220 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007885 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004746 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003625 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006264 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006153 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005096 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.005930 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009257 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008904 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004985 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004268 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003559 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004108 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004959 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004383 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004985 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004268 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012945 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003559 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008391 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008052 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004108 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004959 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4532 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5120 % / 1.0348 %
|
||
|
||
||T1||/||T2|| : 7.9781
|
||
|
||
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 | | 0.910412 |
|
||
| 5 1 | 2 3 | 58 | | 0.359877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043476 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043476 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035463 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359364431 6.4201572023
|
||
2 0.4436162254 12.0714115510
|
||
3 0.6477734886 17.6268132782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.130280005552066
|
||
@@ 6 2 -108.922600223257064
|
||
@@ 6 3 -108.718442960092503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5960 %
|
||
|
||
Double Excitation Contribution : 6.4040 %
|
||
|
||
||T1||/||T2|| : 3.8230
|
||
|
||
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 | | 0.954939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.106454 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.193490
|
||
|
||
Printed all double excitations greater than 0.050612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0829 %
|
||
|
||
Double Excitation Contribution : 2.9171 %
|
||
|
||
||T1||/||T2|| : 5.7689
|
||
|
||
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 | | 0.925259 |
|
||
| 5 2 | 2 1 | 50 | | 0.307407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
Printed all double excitations greater than 0.034159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9495 %
|
||
|
||
Double Excitation Contribution : 7.0505 %
|
||
|
||
||T1||/||T2|| : 3.6309
|
||
|
||
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 | | -0.271700 |
|
||
| 5 2 | 2 1 | 50 | | 0.917702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | 0.056352 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.105362 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.063974 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.117281 |
|
||
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.062911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.192821
|
||
|
||
Printed all double excitations greater than 0.053106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019272281 5.4947193860
|
||
2 0.4004489448 10.8967700925
|
||
3 0.6410160511 17.4429340511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.164289220564172
|
||
@@ 6 2 -108.965767503888301
|
||
@@ 6 3 -108.725200397556122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5530 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.4454
|
||
|
||
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 | | 0.975886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052072 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040906 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.6155 %
|
||
|
||
||T1||/||T2|| : 11.0625
|
||
|
||
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 | | 0.916688 |
|
||
| 5 2 | 2 1 | 50 | | 0.344121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 |
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 |
|
||
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 |
|
||
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.004819 |
|
||
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.009559 |
|
||
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.006240 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 |
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 |
|
||
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 |
|
||
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 |
|
||
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 |
|
||
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007617 |
|
||
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.004569 |
|
||
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005492 |
|
||
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.004035 |
|
||
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007617 |
|
||
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004035 |
|
||
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | 0.004905 |
|
||
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009719 |
|
||
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.007099 |
|
||
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003849 |
|
||
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.003784 |
|
||
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004467 |
|
||
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003672 |
|
||
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004709 |
|
||
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007322 |
|
||
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | -0.003667 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.003658 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.003727 |
|
||
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003607 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.006467 |
|
||
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.008229 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.014030 |
|
||
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.014306 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009791 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.012031 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004402 |
|
||
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.003906 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010161 |
|
||
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006145 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008161 |
|
||
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006984 |
|
||
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.014085 |
|
||
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.010128 |
|
||
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004272 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016409 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003986 |
|
||
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004025 |
|
||
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | 0.004005 |
|
||
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.003771 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004704 |
|
||
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005224 |
|
||
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004568 |
|
||
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003706 |
|
||
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004270 |
|
||
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004022 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010417 |
|
||
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.004349 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.005473 |
|
||
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004464 |
|
||
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004213 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.003881 |
|
||
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005256 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.003972 |
|
||
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.008065 |
|
||
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.007449 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005227 |
|
||
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005152 |
|
||
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006960 |
|
||
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.006127 |
|
||
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005075 |
|
||
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003960 |
|
||
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004023 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.011723 |
|
||
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003971 |
|
||
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004694 |
|
||
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005072 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004626 |
|
||
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004284 |
|
||
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.006314 |
|
||
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003977 |
|
||
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009097 |
|
||
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005241 |
|
||
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007312 |
|
||
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003970 |
|
||
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003645 |
|
||
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.003827 |
|
||
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005262 |
|
||
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.003957 |
|
||
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.004893 |
|
||
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.008251 |
|
||
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.007152 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003638 |
|
||
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003650 |
|
||
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003983 |
|
||
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004965 |
|
||
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005498 |
|
||
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004965 |
|
||
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.004051 |
|
||
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007616 |
|
||
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004332 |
|
||
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004694 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004463 |
|
||
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004408 |
|
||
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004589 |
|
||
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006449 |
|
||
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005099 |
|
||
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010027 |
|
||
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004329 |
|
||
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | 0.004105 |
|
||
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007224 |
|
||
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | -0.003726 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005835 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003779 |
|
||
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.003601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7394 % / 1.6985 %
|
||
|
||
||T1||/||T2|| : 6.3261
|
||
|
||
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 | | -0.336179 |
|
||
| 5 2 | 2 1 | 50 | | 0.889284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.046527 |
|
||
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.052389 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.031689 |
|
||
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.031311 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.046166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2359364431 6.4201572023
|
||
2 0.4436162254 12.0714115510
|
||
3 0.6477734886 17.6268132782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.130280005552066
|
||
@@ 7 2 -108.922600223257064
|
||
@@ 7 3 -108.718442960092503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5960 %
|
||
|
||
Double Excitation Contribution : 6.4040 %
|
||
|
||
||T1||/||T2|| : 3.8230
|
||
|
||
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 | | 0.954939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.073191 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059644 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127850 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.106454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.193490
|
||
|
||
Printed all double excitations greater than 0.050612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0829 %
|
||
|
||
Double Excitation Contribution : 2.9171 %
|
||
|
||
||T1||/||T2|| : 5.7689
|
||
|
||
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 | | 0.925259 |
|
||
| 5 3 | 2 1 | 58 | | 0.307407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
Printed all double excitations greater than 0.034159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9495 %
|
||
|
||
Double Excitation Contribution : 7.0505 %
|
||
|
||
||T1||/||T2|| : 3.6309
|
||
|
||
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 | | -0.271700 |
|
||
| 5 3 | 2 1 | 58 | | 0.917702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | 0.056352 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.117281 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.062911 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.105362 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.063974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.192821
|
||
|
||
Printed all double excitations greater than 0.053106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019272281 5.4947193860
|
||
2 0.4004489448 10.8967700925
|
||
3 0.6410160511 17.4429340511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.164289220564172
|
||
@@ 7 2 -108.965767503888301
|
||
@@ 7 3 -108.725200397556122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5530 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.4454
|
||
|
||
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 | | 0.975886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.027872 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040906 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040910 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198220
|
||
|
||
|
||
Printed all double excitations greater than 0.026623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.6155 %
|
||
|
||
||T1||/||T2|| : 11.0625
|
||
|
||
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 | | 0.916688 |
|
||
| 5 3 | 2 1 | 58 | | 0.344121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004827 |
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.014501 |
|
||
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004106 |
|
||
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.004819 |
|
||
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.009559 |
|
||
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.006240 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.005214 |
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011009 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.006279 |
|
||
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.007171 |
|
||
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004024 |
|
||
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.005286 |
|
||
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007617 |
|
||
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004035 |
|
||
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007617 |
|
||
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.004569 |
|
||
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005492 |
|
||
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.004035 |
|
||
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | 0.004905 |
|
||
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009719 |
|
||
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.007099 |
|
||
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003849 |
|
||
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.003784 |
|
||
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005224 |
|
||
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004568 |
|
||
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006145 |
|
||
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003607 |
|
||
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006984 |
|
||
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.014085 |
|
||
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.010128 |
|
||
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004272 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016409 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003986 |
|
||
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004025 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008161 |
|
||
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | 0.004005 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.003658 |
|
||
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.008229 |
|
||
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.014306 |
|
||
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.012031 |
|
||
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.003906 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005835 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010161 |
|
||
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004467 |
|
||
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003672 |
|
||
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004709 |
|
||
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007322 |
|
||
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | -0.003667 |
|
||
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003706 |
|
||
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.004051 |
|
||
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004694 |
|
||
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004463 |
|
||
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004270 |
|
||
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004022 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010417 |
|
||
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.004349 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.011723 |
|
||
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.003827 |
|
||
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004965 |
|
||
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003971 |
|
||
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004694 |
|
||
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005072 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004626 |
|
||
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004284 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.007449 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005227 |
|
||
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005152 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006960 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007616 |
|
||
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009097 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004332 |
|
||
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005241 |
|
||
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.006314 |
|
||
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003977 |
|
||
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007312 |
|
||
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003970 |
|
||
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.003957 |
|
||
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003645 |
|
||
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005262 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003638 |
|
||
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003650 |
|
||
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.004893 |
|
||
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.008251 |
|
||
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.007152 |
|
||
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.006127 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004408 |
|
||
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005075 |
|
||
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004965 |
|
||
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005498 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.005473 |
|
||
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004464 |
|
||
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004213 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.003881 |
|
||
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005256 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.003972 |
|
||
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.008065 |
|
||
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003983 |
|
||
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003960 |
|
||
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004023 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003779 |
|
||
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006449 |
|
||
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.003771 |
|
||
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004704 |
|
||
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | -0.003726 |
|
||
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005099 |
|
||
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010027 |
|
||
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004329 |
|
||
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | 0.004105 |
|
||
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007224 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.003727 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003607 |
|
||
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004589 |
|
||
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.006467 |
|
||
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.014030 |
|
||
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009791 |
|
||
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
|
||
Printed all double excitations greater than 0.003601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7394 % / 1.6985 %
|
||
|
||
||T1||/||T2|| : 6.3261
|
||
|
||
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 | | -0.336179 |
|
||
| 5 3 | 2 1 | 58 | | 0.889284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.046166 |
|
||
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.052389 |
|
||
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.031311 |
|
||
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.046527 |
|
||
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.031689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2427766534 6.6062887920
|
||
2 0.2722710274 7.4088715348
|
||
3 0.7513311226 20.4447598471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.123439795285805
|
||
@@ 8 2 -109.093945421291096
|
||
@@ 8 3 -108.614885326009372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3119 %
|
||
|
||
Double Excitation Contribution : 2.6881 %
|
||
|
||
||T1||/||T2|| : 6.0167
|
||
|
||
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 | | 0.690873 |
|
||
| 7 2 | 1 1 | 25 | | -0.690868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.033287 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.033287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.197294
|
||
|
||
Printed all double excitations greater than 0.032791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7781 %
|
||
|
||
Double Excitation Contribution : 3.2219 %
|
||
|
||
||T1||/||T2|| : 5.4806
|
||
|
||
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 | | 0.690359 |
|
||
| 7 2 | 1 1 | 25 | | 0.690361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.045631 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.045631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196752
|
||
|
||
Printed all double excitations greater than 0.035900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0821 %
|
||
|
||
Double Excitation Contribution : 6.9179 %
|
||
|
||
||T1||/||T2|| : 3.6682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.673943 |
|
||
| 7 2 | 2 1 | 26 | | 0.673954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.075167 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.086903 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.086915 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.075154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.192958
|
||
|
||
Printed all double excitations greater than 0.052604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2012874899 5.4773112245
|
||
2 0.2399480163 6.5293176615
|
||
3 0.7483909345 20.3647532587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.164928958747339
|
||
@@ 8 2 -109.126268432369116
|
||
@@ 8 3 -108.617825514125585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 0.5736 %
|
||
|
||
||T1||/||T2|| : 11.3923
|
||
|
||
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 | | 0.695295 |
|
||
| 7 2 | 1 1 | 25 | | 0.695277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006915 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.006850 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004850 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006914 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.006850 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004850 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003914 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007436 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005698 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005736 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003914 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007436 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005698 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005736 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004320 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005579 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004317 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014025 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009852 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008725 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.016677 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011315 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010041 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003935 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012945 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.016675 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008391 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011315 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008053 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010041 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003935 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014028 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009852 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008725 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004316 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004320 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008914 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005931 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004580 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003650 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005544 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009258 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.006264 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006153 |
|
||
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.006222 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.007884 |
|
||
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.004747 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003625 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005097 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004959 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008905 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005930 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004579 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003650 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008914 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005931 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005544 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008905 |
|
||
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.006220 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.007885 |
|
||
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.004747 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.006264 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006153 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005097 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003625 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005930 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009258 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004959 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004985 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004267 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004108 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003728 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005264 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003745 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004383 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004985 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004268 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004383 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012946 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008391 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008053 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004108 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005264 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003728 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.003498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2285 % / 0.7685 %
|
||
|
||
||T1||/||T2|| : 9.9649
|
||
|
||
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 | | -0.696692 |
|
||
| 7 2 | 1 1 | 25 | | 0.696696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.022645 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.022645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4439 % / 1.5064 %
|
||
|
||
||T1||/||T2|| : 7.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.688492 |
|
||
| 7 2 | 2 1 | 26 | | 0.688542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.033255 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039066 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039079 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.033244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027931
|
||
|
||
|
||
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 : -109.3662164486524517
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0808915596127378
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1974084696389582
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2028731518438747
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2100618840533599
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2127319974269000
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2135112528149961
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2137325469705189
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2138225117084858
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2138305468646138
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2138251028384417
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2138302090377806
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2138282764495756
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2138287272886288
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2138287810720527
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2138289073897397
|
||
Iter. 16: Coupled cluster CCSD energy : -109.2138289823248840
|
||
Iter. 17: Coupled cluster CCSD energy : -109.2138289971348399
|
||
Iter. 18: Coupled cluster CCSD energy : -109.2138289881235949
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.213828988124
|
||
Final 2-norm of the CC vector function: 2.12943279D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total RSTAR energy: -109.3662164487
|
||
|
||
Total CCSD energy: -109.2138289881
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2928719243 7.9694504572
|
||
2 0.4246445947 11.5551672204
|
||
3 0.4319711108 11.7545318631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.920957063795200
|
||
@@ 1 2 -108.789184393375209
|
||
@@ 1 3 -108.781857877340926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2812 %
|
||
|
||
Double Excitation Contribution : 98.7188 %
|
||
|
||
||T1||/||T2|| : 0.1139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | -0.067150 |
|
||
| 2 2 | 2 1 | 83 | | -0.026725 |
|
||
| 3 3 | 1 1 | 97 | | -0.067150 |
|
||
| 3 3 | 2 1 | 98 | | -0.026725 |
|
||
| 5 5 | 1 2 | 140 | | -0.028900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.390644 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.390644 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.746141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9345
|
||
|
||
Printed all single excitations greater than 0.022638
|
||
|
||
Printed all double excitations greater than 0.198715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9562 %
|
||
|
||
Double Excitation Contribution : 88.0438 %
|
||
|
||
||T1||/||T2|| : 0.3685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.225296 |
|
||
| 2 2 | 2 1 | 83 | | 0.072816 |
|
||
| 3 3 | 1 1 | 97 | | -0.225296 |
|
||
| 3 3 | 2 1 | 98 | | -0.072816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.585388 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.585388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8930
|
||
|
||
Printed all single excitations greater than 0.069155
|
||
|
||
Printed all double excitations greater than 0.187663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0533 %
|
||
|
||
Double Excitation Contribution : 99.9467 %
|
||
|
||
||T1||/||T2|| : 0.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.010792 |
|
||
| 2 2 | 2 1 | 83 | | 0.005038 |
|
||
| 2 2 | 5 1 | 86 | | -0.009362 |
|
||
| 3 3 | 1 1 | 97 | | -0.010792 |
|
||
| 3 3 | 2 1 | 98 | | -0.005038 |
|
||
| 3 3 | 5 1 | 101 | | 0.009362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.675050 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.675050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.004616
|
||
|
||
Printed all double excitations greater than 0.199947
|
||
|
||
--------------------------
|
||
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 0.4805852932 13.0773910589
|
||
2 0.5213804306 14.1874832156
|
||
3 0.5259203126 14.3110196912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.733243694925861
|
||
@@ 1 2 -108.692448557561349
|
||
@@ 1 3 -108.687908675477573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 67.2685 % / 17.2146 %
|
||
|
||
||T1||/||T2|| : 0.4286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.196327 |
|
||
| 3 3 | 1 1 | 97 | | 0.196327 |
|
||
| 5 5 | 1 2 | 140 | | -0.228442 |
|
||
| 5 5 | 2 2 | 141 | | -0.092646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.192209 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.243747 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.192209 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.243747 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.752816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.078783
|
||
|
||
|
||
Printed all double excitations greater than 0.183829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.9680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9740 % / 60.0579 %
|
||
|
||
||T1||/||T2|| : 0.7991
|
||
|
||
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 | | 0.347768 |
|
||
| 5 5 | 1 2 | 140 | | 0.473596 |
|
||
| 5 5 | 2 2 | 141 | | 0.149494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.490420 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.204662 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.490420 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.204662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.124849
|
||
|
||
|
||
Printed all double excitations greater than 0.156246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4229 % / 1.4578 %
|
||
|
||
||T1||/||T2|| : 7.2229
|
||
|
||
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 | | 0.943873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.034198 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034989 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
|
||
Printed all single excitations greater than 0.198110
|
||
|
||
|
||
Printed all double excitations greater than 0.027428
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3784685465 10.2986530293
|
||
2 0.4808376206 13.0842572354
|
||
3 0.5056870926 13.7604457681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.835360441657684
|
||
@@ 2 2 -108.732991367571586
|
||
@@ 2 3 -108.708141895474697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.4271 %
|
||
|
||
Double Excitation Contribution : 69.5729 %
|
||
|
||
||T1||/||T2|| : 0.6613
|
||
|
||
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 | | 0.530671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.624733 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.182991 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.460042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.110321
|
||
|
||
Printed all double excitations greater than 0.166821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3820 %
|
||
|
||
Double Excitation Contribution : 72.6180 %
|
||
|
||
||T1||/||T2|| : 0.6141
|
||
|
||
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 | | 0.121110 |
|
||
| 6 5 | 1 2 | 97 | | 0.498759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.651793 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.427180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
Printed all single excitations greater than 0.104656
|
||
|
||
Printed all double excitations greater than 0.170432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6119 %
|
||
|
||
Double Excitation Contribution : 56.3881 %
|
||
|
||
||T1||/||T2|| : 0.8794
|
||
|
||
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 | | 0.643545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.228872 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177702 |
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.393923 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.423060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
Printed all single excitations greater than 0.132079
|
||
|
||
Printed all double excitations greater than 0.150184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3613957414 9.8340783717
|
||
2 0.3696167739 10.0577840462
|
||
3 0.4295927066 11.6898121919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.852433246700514
|
||
@@ 2 2 -108.844212214180644
|
||
@@ 2 3 -108.784236281568141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4245 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2929 % / 84.2826 %
|
||
|
||
||T1||/||T2|| : 0.3226
|
||
|
||
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 | | -0.141615 |
|
||
| 6 5 | 1 2 | 97 | | -0.255914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.567323 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.239136 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.061399
|
||
|
||
|
||
Printed all double excitations greater than 0.190342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9806 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1288 % / 12.8906 %
|
||
|
||
||T1||/||T2|| : 2.2896
|
||
|
||
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 | | 0.897568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.262849 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.168891 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.193600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.183282
|
||
|
||
|
||
Printed all double excitations greater than 0.080049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.7649 %
|
||
|
||
Double Excitation Contribution (+/-): 27.2572 % / 28.9778 %
|
||
|
||
||T1||/||T2|| : 0.8822
|
||
|
||
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 | | 0.644059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.508473 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.403888 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.297119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.132310
|
||
|
||
|
||
Printed all double excitations greater than 0.149980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3784685465 10.2986530293
|
||
2 0.4808376206 13.0842572354
|
||
3 0.5056870926 13.7604457681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.835360441657684
|
||
@@ 3 2 -108.732991367571586
|
||
@@ 3 3 -108.708141895474682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.4271 %
|
||
|
||
Double Excitation Contribution : 69.5729 %
|
||
|
||
||T1||/||T2|| : 0.6613
|
||
|
||
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 | | 0.530671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.182991 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.624733 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.460042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.110321
|
||
|
||
Printed all double excitations greater than 0.166821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3820 %
|
||
|
||
Double Excitation Contribution : 72.6180 %
|
||
|
||
||T1||/||T2|| : 0.6141
|
||
|
||
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 | | 0.121110 |
|
||
| 7 5 | 1 2 | 97 | | 0.498759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.427180 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.651793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9331
|
||
|
||
Printed all single excitations greater than 0.104656
|
||
|
||
Printed all double excitations greater than 0.170432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6119 %
|
||
|
||
Double Excitation Contribution : 56.3881 %
|
||
|
||
||T1||/||T2|| : 0.8794
|
||
|
||
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 | | 0.643545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.393923 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177702 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.228872 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.423060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
Printed all single excitations greater than 0.132079
|
||
|
||
Printed all double excitations greater than 0.150184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3613957414 9.8340783717
|
||
2 0.3696167739 10.0577840462
|
||
3 0.4295927066 11.6898121919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.852433246700514
|
||
@@ 3 2 -108.844212214180644
|
||
@@ 3 3 -108.784236281568141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4245 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2929 % / 84.2826 %
|
||
|
||
||T1||/||T2|| : 0.3226
|
||
|
||
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 | | -0.141615 |
|
||
| 7 5 | 1 2 | 97 | | -0.255914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.567323 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.239136 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.061399
|
||
|
||
|
||
Printed all double excitations greater than 0.190342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9806 %
|
||
|
||
Double Excitation Contribution (+/-): 3.1288 % / 12.8906 %
|
||
|
||
||T1||/||T2|| : 2.2896
|
||
|
||
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 | | 0.897568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193600 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.262849 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.168891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.183282
|
||
|
||
|
||
Printed all double excitations greater than 0.080049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.7649 %
|
||
|
||
Double Excitation Contribution (+/-): 27.2572 % / 28.9778 %
|
||
|
||
||T1||/||T2|| : 0.8822
|
||
|
||
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 | | 0.644059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.403888 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.508473 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.297119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.132310
|
||
|
||
|
||
Printed all double excitations greater than 0.149980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3537113384 9.6249751299
|
||
2 0.4246444195 11.5551624504
|
||
3 0.4319709275 11.7545268745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.860117649678074
|
||
@@ 4 2 -108.789184568669000
|
||
@@ 4 3 -108.781858060668910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | -0.011727 |
|
||
| 2 3 | 11 1 | 50 | | 0.003563 |
|
||
| 3 2 | 5 1 | 29 | | 0.011727 |
|
||
| 3 2 | 11 1 | 35 | | -0.003563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.490217 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.490218 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.490219 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.490217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.003473
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8827 %
|
||
|
||
Double Excitation Contribution : 93.1173 %
|
||
|
||
||T1||/||T2|| : 0.2719
|
||
|
||
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 | | -0.170938 |
|
||
| 2 3 | 2 1 | 41 | | -0.055247 |
|
||
| 3 2 | 1 1 | 25 | | -0.170938 |
|
||
| 3 2 | 2 1 | 26 | | -0.055247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.519298 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.368998 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.519296 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.368999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.052470
|
||
|
||
Printed all double excitations greater than 0.192995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | | 0.007746 |
|
||
| 2 3 | 2 1 | 41 | | 0.003614 |
|
||
| 2 3 | 5 1 | 44 | | 0.006721 |
|
||
| 3 2 | 1 1 | 25 | | 0.007746 |
|
||
| 3 2 | 2 1 | 26 | | 0.003614 |
|
||
| 3 2 | 5 1 | 29 | | 0.006721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.410844 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.558338 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.410845 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.558339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.003313
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2917465770 7.9388281996
|
||
2 0.3514267496 9.5628083045
|
||
3 0.4476025657 12.1798853886
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.922082411088880
|
||
@@ 4 2 -108.862402238543069
|
||
@@ 4 3 -108.766226422424495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0745 % / 99.6235 %
|
||
|
||
||T1||/||T2|| : 0.0550
|
||
|
||
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 | | -0.033676 |
|
||
| 2 3 | 5 1 | 44 | | 0.011429 |
|
||
| 3 2 | 1 1 | 25 | | -0.033676 |
|
||
| 3 2 | 5 1 | 29 | | 0.011429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488686 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.482831 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488686 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.482831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.010993
|
||
|
||
|
||
Printed all double excitations greater than 0.199698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1722 % / 98.6065 %
|
||
|
||
||T1||/||T2|| : 0.1112
|
||
|
||
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 | | -0.072626 |
|
||
| 3 2 | 1 1 | 25 | | 0.072626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.495161 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.473644 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.495161 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.473644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.022103
|
||
|
||
|
||
Printed all double excitations greater than 0.198775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.4178 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4958 % / 76.0864 %
|
||
|
||
||T1||/||T2|| : 0.4432
|
||
|
||
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 | | -0.264655 |
|
||
| 2 3 | 2 1 | 41 | | -0.086178 |
|
||
| 3 2 | 1 1 | 25 | | 0.264655 |
|
||
| 3 2 | 2 1 | 26 | | 0.086178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.248282 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.381038 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.404683 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.381038 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.404683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9135
|
||
|
||
|
||
Printed all single excitations greater than 0.081038
|
||
|
||
|
||
Printed all double excitations greater than 0.182847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1879301112 5.1138384603
|
||
2 0.3043876494 8.2828092774
|
||
3 0.5406369196 14.7114789361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.025898876930228
|
||
@@ 5 2 -108.909441338694720
|
||
@@ 5 3 -108.673192068567886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0747 %
|
||
|
||
Double Excitation Contribution : 4.9253 %
|
||
|
||
||T1||/||T2|| : 4.3935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.682786 |
|
||
| 7 3 | 1 1 | 101 | | -0.682786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050098 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.070285 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.070285 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050098 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058614 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.058614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195012
|
||
|
||
Printed all double excitations greater than 0.044386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3790 %
|
||
|
||
Double Excitation Contribution : 4.6210 %
|
||
|
||
||T1||/||T2|| : 4.5432
|
||
|
||
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 | | 0.610005 |
|
||
| 5 1 | 2 3 | 58 | | 0.301442 |
|
||
| 6 2 | 1 1 | 85 | | -0.487324 |
|
||
| 7 3 | 1 1 | 101 | | -0.487324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.043606 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.043011 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.043011 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046358 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.046358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195324
|
||
|
||
Printed all double excitations greater than 0.042993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9427 %
|
||
|
||
Double Excitation Contribution : 6.0573 %
|
||
|
||
||T1||/||T2|| : 3.9381
|
||
|
||
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 | | 0.734512 |
|
||
| 5 1 | 2 3 | 58 | | -0.337537 |
|
||
| 6 2 | 1 1 | 85 | | 0.307776 |
|
||
| 7 3 | 1 1 | 101 | | 0.307776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051228 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.051641 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.061645 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069644 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069644 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.058181 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.058181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0448855207 1.2213971484
|
||
2 0.1117654045 3.0412913626
|
||
3 0.3166665378 8.6169348260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.168943467452650
|
||
@@ 5 2 -109.102063583645659
|
||
@@ 5 3 -108.897162450343870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.4161 %
|
||
|
||
||T1||/||T2|| : 13.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.690449 |
|
||
| 7 3 | 1 1 | 101 | | 0.690449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004334 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003641 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005095 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005886 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004883 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004657 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005631 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003418 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005095 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005631 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005886 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004883 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004657 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003418 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004334 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003641 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003265 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004703 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003529 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004485 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006829 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003106 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003529 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004485 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003106 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003502 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003396 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008157 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004703 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008405 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005798 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006829 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003265 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006653 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004721 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003162 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003162 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003579 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010346 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005161 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003932 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006459 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010346 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006459 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004046 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003759 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003690 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003340 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003089 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006878 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003586 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004046 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003475 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012218 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003327 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004541 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004778 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003920 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005914 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003287 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004040 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010530 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003077 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006397 |
|
||
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003085 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006642 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003343 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003591 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003471 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010530 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006397 |
|
||
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003085 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003701 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003214 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003579 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010346 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006459 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010346 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005161 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003932 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006459 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003759 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003690 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003340 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003089 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006878 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004046 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003586 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004046 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003475 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010530 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006397 |
|
||
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003085 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003920 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005914 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003287 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004541 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004778 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004040 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006642 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003343 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003591 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003471 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006397 |
|
||
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003085 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012218 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003327 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010530 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003077 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003701 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003214 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008157 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008405 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005798 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006653 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004721 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003502 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.003065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0920 % / 0.6159 %
|
||
|
||
||T1||/||T2|| : 11.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.695096 |
|
||
| 7 3 | 1 1 | 101 | | 0.695096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.018162 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.018162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1883 % / 0.9158 %
|
||
|
||
||T1||/||T2|| : 9.4640
|
||
|
||
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 | | 0.890030 |
|
||
| 5 1 | 2 3 | 58 | | 0.405892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030377 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021016
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1902521481 5.1770242997
|
||
2 0.3642415520 9.9115168178
|
||
3 0.5936764905 16.1547590782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.023576839986404
|
||
@@ 6 2 -108.849587436084121
|
||
@@ 6 3 -108.620152497668897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6268 %
|
||
|
||
Double Excitation Contribution : 5.3732 %
|
||
|
||
||T1||/||T2|| : 4.1965
|
||
|
||
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 | | 0.961827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066913 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.115086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194553
|
||
|
||
Printed all double excitations greater than 0.046360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9803 %
|
||
|
||
Double Excitation Contribution : 4.0197 %
|
||
|
||
||T1||/||T2|| : 4.8864
|
||
|
||
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 | | 0.904062 |
|
||
| 5 2 | 2 1 | 50 | | 0.346575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.052887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4712 %
|
||
|
||
Double Excitation Contribution : 36.5288 %
|
||
|
||
||T1||/||T2|| : 1.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 50 | | 0.475261 |
|
||
| 6 1 | 1 2 | 17 | | -0.605508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.150394 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.130801 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.416356 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.269846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.159338
|
||
|
||
Printed all double excitations greater than 0.120878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1468967752 3.9972645903
|
||
2 0.3176350094 8.6432882803
|
||
3 0.6002841454 16.3345625165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.066932212882989
|
||
@@ 6 2 -108.896193978686298
|
||
@@ 6 3 -108.613544842691780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 1.0285 %
|
||
|
||
||T1||/||T2|| : 9.0702
|
||
|
||
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 | | 0.978689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039805 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.025166 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.3187
|
||
|
||
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 | | 0.902586 |
|
||
| 5 2 | 2 1 | 50 | | 0.377628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3320 % / 5.1593 %
|
||
|
||
||T1||/||T2|| : 4.1486
|
||
|
||
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 | | -0.351742 |
|
||
| 5 2 | 2 1 | 50 | | 0.763304 |
|
||
| 6 1 | 1 2 | 17 | | -0.465643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.066722 |
|
||
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.051302 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.071716 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.140186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.194431
|
||
|
||
|
||
Printed all double excitations greater than 0.046867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1902521481 5.1770242997
|
||
2 0.3642415520 9.9115168178
|
||
3 0.5936764905 16.1547590782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.023576839986390
|
||
@@ 7 2 -108.849587436084121
|
||
@@ 7 3 -108.620152497668897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6268 %
|
||
|
||
Double Excitation Contribution : 5.3732 %
|
||
|
||
||T1||/||T2|| : 4.1965
|
||
|
||
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 | | 0.961827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.056626 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.115086 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194553
|
||
|
||
Printed all double excitations greater than 0.046360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9803 %
|
||
|
||
Double Excitation Contribution : 4.0197 %
|
||
|
||
||T1||/||T2|| : 4.8864
|
||
|
||
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 | | 0.904062 |
|
||
| 5 3 | 2 1 | 58 | | 0.346575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.052887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4712 %
|
||
|
||
Double Excitation Contribution : 36.5288 %
|
||
|
||
||T1||/||T2|| : 1.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 58 | | 0.475261 |
|
||
| 7 1 | 1 2 | 17 | | -0.605508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.130801 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.416356 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.150394 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.269846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.159338
|
||
|
||
Printed all double excitations greater than 0.120878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1468967752 3.9972645903
|
||
2 0.3176350094 8.6432882803
|
||
3 0.6002841454 16.3345625165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.066932212882989
|
||
@@ 7 2 -108.896193978686298
|
||
@@ 7 3 -108.613544842691780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 1.0285 %
|
||
|
||
||T1||/||T2|| : 9.0702
|
||
|
||
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 | | 0.978689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.025166 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027706 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.3187
|
||
|
||
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 | | 0.902586 |
|
||
| 5 3 | 2 1 | 58 | | 0.377628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3320 % / 5.1593 %
|
||
|
||
||T1||/||T2|| : 4.1486
|
||
|
||
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 | | -0.351742 |
|
||
| 5 3 | 2 1 | 58 | | 0.763304 |
|
||
| 7 1 | 1 2 | 17 | | -0.465643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.051302 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.071716 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.066722 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.140186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.194431
|
||
|
||
|
||
Printed all double excitations greater than 0.046867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1648985010 4.4871164676
|
||
2 0.1879303738 5.1138456060
|
||
3 0.6978996838 18.9908164347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.048930487077641
|
||
@@ 8 2 -109.025898614331084
|
||
@@ 8 3 -108.515929304366324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5970 %
|
||
|
||
Double Excitation Contribution : 3.4030 %
|
||
|
||
||T1||/||T2|| : 5.3278
|
||
|
||
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 | | 0.687468 |
|
||
| 7 2 | 1 1 | 25 | | -0.687468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.009565 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.010638 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.009565 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.010638 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.008023 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011711 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.009057 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.009294 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.008023 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011711 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.009057 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.009294 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012710 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007840 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010597 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007565 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010821 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.036652 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.019244 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018224 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010685 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.029098 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023625 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017985 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010685 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011719 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007450 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010821 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.029098 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023625 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017985 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010685 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.036652 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.019244 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018224 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010685 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011719 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007450 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010597 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007565 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012710 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007840 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020917 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012872 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020917 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012872 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012997 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007440 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007440 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008686 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008686 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021456 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021456 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012919 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012919 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020917 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012872 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020917 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012872 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007440 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012997 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007440 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021456 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008686 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008686 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012919 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012919 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021456 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010821 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.027324 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.017147 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.013678 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010685 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013383 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008222 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015496 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008253 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008498 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011719 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007450 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.019770 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021528 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013439 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010685 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010821 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.019770 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021528 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.013439 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010685 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011719 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027324 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.017147 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.013678 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010685 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007450 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015496 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008498 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013383 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008222 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.196568
|
||
|
||
Printed all double excitations greater than 0.007379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0747 %
|
||
|
||
Double Excitation Contribution : 4.9253 %
|
||
|
||
||T1||/||T2|| : 4.3935
|
||
|
||
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 | | 0.682786 |
|
||
| 7 2 | 1 1 | 25 | | 0.682786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.058615 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.058615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195012
|
||
|
||
Printed all double excitations greater than 0.044386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7941 %
|
||
|
||
Double Excitation Contribution : 14.2059 %
|
||
|
||
||T1||/||T2|| : 2.4575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.644755 |
|
||
| 7 2 | 2 1 | 26 | | 0.644761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.113490 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.104283 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.104283 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.113489 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.136437 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088907 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088907 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.136437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.185250
|
||
|
||
Printed all double excitations greater than 0.075382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1117650073 3.0412805538
|
||
2 0.1507926535 4.1032768312
|
||
3 0.6994380880 19.0326785440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.102063980862738
|
||
@@ 8 2 -109.063036334594813
|
||
@@ 8 3 -108.514390900109163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0920 % / 0.6160 %
|
||
|
||
||T1||/||T2|| : 11.8426
|
||
|
||
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 | | 0.695094 |
|
||
| 7 2 | 1 1 | 25 | | 0.695094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005556 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005664 |
|
||
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003661 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005556 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005664 |
|
||
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003661 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004370 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006511 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004847 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004992 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003721 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004370 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003721 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006511 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004847 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004992 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003753 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008917 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007046 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005440 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014984 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008821 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008084 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014984 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008821 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008084 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008917 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007046 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005440 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003753 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003634 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010587 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006508 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005245 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004010 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003595 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006530 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003455 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003860 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003453 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012622 |
|
||
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003500 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004605 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005795 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004193 |
|
||
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003453 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004827 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003421 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010500 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006359 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003593 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003634 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005245 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004010 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010587 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006508 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003455 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003595 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006530 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003860 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003453 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010500 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005795 |
|
||
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003500 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004605 |
|
||
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003453 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004193 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003421 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006359 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012622 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004827 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003593 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005118 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003540 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010363 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006400 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005289 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005649 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004077 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006908 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004148 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003924 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005770 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003702 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003373 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006547 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003524 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005118 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003540 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006547 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005770 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010363 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006400 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005289 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005649 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003702 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003373 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006908 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003924 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003524 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004077 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 1.0236 %
|
||
|
||
||T1||/||T2|| : 9.3478
|
||
|
||
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 | | -0.695343 |
|
||
| 7 2 | 1 1 | 25 | | 0.695343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029089 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4770 % / 3.1973 %
|
||
|
||
||T1||/||T2|| : 5.1201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.680518 |
|
||
| 7 2 | 2 1 | 26 | | 0.680530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.042409 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.065502 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.065503 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.042409 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.040720 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.040720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
|
||
Printed all double excitations greater than 0.038337
|
||
|
||
|
||
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 : -109.2138289881235949
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2890832979031330
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2660980825691013
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2686000647412783
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2698170761111243
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2705731087388443
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2709772291684942
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2711036647338716
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2711223617951362
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2711277688929101
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2711255617811332
|
||
Iter. 11: Coupled cluster CC3 energy : -109.2711274539454962
|
||
Iter. 12: Coupled cluster CC3 energy : -109.2711278401231141
|
||
Iter. 13: Coupled cluster CC3 energy : -109.2711284444202278
|
||
Iter. 14: Coupled cluster CC3 energy : -109.2711286675465772
|
||
Iter. 15: Coupled cluster CC3 energy : -109.2711287339262469
|
||
Iter. 16: Coupled cluster CC3 energy : -109.2711287480464648
|
||
Iter. 17: Coupled cluster CC3 energy : -109.2711287488759950
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.271128748876
|
||
Final 2-norm of the CC vector function: 1.50866822D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
|
||
Total RSTAR energy: -109.2138289881
|
||
|
||
Total CC3 energy: -109.2711287489
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.431971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2119902572 5.7685483381
|
||
2 0.3403269761 9.2607681026
|
||
3 0.3514513869 9.5634787199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -109.059138491652348
|
||
@@ 1 2 -108.930801772815840
|
||
@@ 1 3 -108.919677361981059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8619 %
|
||
|
||
Double Excitation Contribution : 99.1381 %
|
||
|
||
||T1||/||T2|| : 0.0932
|
||
|
||
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 | | -0.020327 |
|
||
| 2 2 | 1 1 | 82 | | -0.054966 |
|
||
| 2 2 | 2 1 | 83 | | -0.022334 |
|
||
| 3 3 | 1 1 | 97 | | -0.054966 |
|
||
| 3 3 | 2 1 | 98 | | -0.022334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.388989 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.388989 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.018568
|
||
|
||
Printed all double excitations greater than 0.199136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9499 %
|
||
|
||
Double Excitation Contribution : 99.0501 %
|
||
|
||
||T1||/||T2|| : 0.0979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.059013 |
|
||
| 2 2 | 2 1 | 83 | | 0.024856 |
|
||
| 2 2 | 3 1 | 84 | | -0.019533 |
|
||
| 3 3 | 1 1 | 97 | | -0.059013 |
|
||
| 3 3 | 2 1 | 98 | | -0.024856 |
|
||
| 3 3 | 3 1 | 99 | | 0.019533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358712 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.358712 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525919 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9053
|
||
|
||
Printed all single excitations greater than 0.019493
|
||
|
||
Printed all double excitations greater than 0.199048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7975 %
|
||
|
||
Double Excitation Contribution : 96.2025 %
|
||
|
||
||T1||/||T2|| : 0.1987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.123747 |
|
||
| 2 2 | 2 1 | 83 | | 0.046209 |
|
||
| 3 3 | 1 1 | 97 | | -0.123747 |
|
||
| 3 3 | 2 1 | 98 | | -0.046209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.470903 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.470903 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.425533 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.425533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9168
|
||
|
||
Printed all single excitations greater than 0.038974
|
||
|
||
Printed all double excitations greater than 0.196166
|
||
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= 0.351451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214875 5.847037
|
||
2 0.343847 9.356554
|
||
3 0.354160 9.637184
|
||
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= 0.354160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214762 5.843965
|
||
2 0.343735 9.353497
|
||
3 0.354075 9.634873
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.917053678484947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8801 %
|
||
|
||
Double Excitation Contribution : 99.1199 %
|
||
|
||
||T1||/||T2|| : 0.0942
|
||
|
||
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 | | -0.020023 |
|
||
| 2 2 | 1 1 | 82 | | -0.055620 |
|
||
| 2 2 | 2 1 | 83 | | -0.022566 |
|
||
| 3 3 | 1 1 | 97 | | -0.055620 |
|
||
| 3 3 | 2 1 | 98 | | -0.022566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389155 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389155 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.740001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.018763
|
||
|
||
Printed all double excitations greater than 0.199118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0346 %
|
||
|
||
Double Excitation Contribution : 98.9654 %
|
||
|
||
||T1||/||T2|| : 0.1022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.062027 |
|
||
| 2 2 | 2 1 | 83 | | 0.025587 |
|
||
| 3 3 | 1 1 | 97 | | -0.062027 |
|
||
| 3 3 | 2 1 | 98 | | -0.025587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361422 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361422 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525111 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9065
|
||
|
||
Printed all single excitations greater than 0.020343
|
||
|
||
Printed all double excitations greater than 0.198963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9415 %
|
||
|
||
Double Excitation Contribution : 96.0585 %
|
||
|
||
||T1||/||T2|| : 0.2026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.126355 |
|
||
| 2 2 | 2 1 | 83 | | 0.046666 |
|
||
| 3 3 | 1 1 | 97 | | -0.126355 |
|
||
| 3 3 | 2 1 | 98 | | -0.046666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.469264 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.469264 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.427466 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.427466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
Printed all single excitations greater than 0.039707
|
||
|
||
Printed all double excitations greater than 0.196019
|
||
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= 0.343735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215125 5.853843
|
||
2 0.344170 9.365329
|
||
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= 0.344170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215110 5.853442
|
||
2 0.344152 9.364849
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.926976877726247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8819 %
|
||
|
||
Double Excitation Contribution : 99.1181 %
|
||
|
||
||T1||/||T2|| : 0.0943
|
||
|
||
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 | | -0.019997 |
|
||
| 2 2 | 1 1 | 82 | | -0.055682 |
|
||
| 2 2 | 2 1 | 83 | | -0.022600 |
|
||
| 3 3 | 1 1 | 97 | | -0.055682 |
|
||
| 3 3 | 2 1 | 98 | | -0.022600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389181 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389181 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.018782
|
||
|
||
Printed all double excitations greater than 0.199116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0444 %
|
||
|
||
Double Excitation Contribution : 98.9556 %
|
||
|
||
||T1||/||T2|| : 0.1027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.062369 |
|
||
| 2 2 | 2 1 | 83 | | 0.025659 |
|
||
| 3 3 | 1 1 | 97 | | -0.062369 |
|
||
| 3 3 | 2 1 | 98 | | -0.025659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.361608 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.361608 |
|
||
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.525081 |
|
||
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.525081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9067
|
||
|
||
Printed all single excitations greater than 0.020439
|
||
|
||
Printed all double excitations greater than 0.198953
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.215110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219348 5.968760
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219226 5.965441
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219230 5.965544
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -109.051899027854915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9084 %
|
||
|
||
Double Excitation Contribution : 99.0916 %
|
||
|
||
||T1||/||T2|| : 0.0957
|
||
|
||
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 | | -0.019560 |
|
||
| 2 2 | 1 1 | 82 | | -0.056608 |
|
||
| 2 2 | 2 1 | 83 | | -0.022926 |
|
||
| 3 3 | 1 1 | 97 | | -0.056608 |
|
||
| 3 3 | 2 1 | 98 | | -0.022926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.389467 |
|
||
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.389467 |
|
||
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.019062
|
||
|
||
Printed all double excitations greater than 0.199090
|
||
|
||
--------------------------
|
||
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= 0.525920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3791330104 10.3167340140
|
||
2 0.4198723830 11.4253087340
|
||
3 0.5006490925 13.6233548112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.891995738428136
|
||
@@ 1 2 -108.851256365839376
|
||
@@ 1 3 -108.770479656345998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0530 %
|
||
|
||
Double Excitation Contribution (+/-): 74.3915 % / 22.5555 %
|
||
|
||
||T1||/||T2|| : 0.1775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.148471 |
|
||
| 5 5 | 2 2 | 141 | | -0.063932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225402 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278496 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225402 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278496 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
|
||
Printed all single excitations greater than 0.034946
|
||
|
||
|
||
Printed all double excitations greater than 0.196923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8328 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5786 % / 89.5887 %
|
||
|
||
||T1||/||T2|| : 0.3113
|
||
|
||
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 | | 0.070276 |
|
||
| 5 5 | 1 2 | 140 | | 0.260292 |
|
||
| 5 5 | 2 2 | 141 | | 0.091448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600585 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.253895 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600585 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.253895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.059440
|
||
|
||
|
||
Printed all double excitations greater than 0.190963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4881 % / 1.8561 %
|
||
|
||
||T1||/||T2|| : 6.4543
|
||
|
||
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 | | 0.958192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030758 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030758 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037338 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037338 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034098 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.197642
|
||
|
||
|
||
Printed all double excitations greater than 0.030622
|
||
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= 0.500649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380462 10.352911
|
||
2 0.420971 11.455201
|
||
3 0.501221 13.638908
|
||
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= 0.501221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380434 10.352142
|
||
2 0.420948 11.454565
|
||
3 0.501210 13.638629
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.769918335672955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1041 %
|
||
|
||
Double Excitation Contribution (+/-): 74.3544 % / 22.5415 %
|
||
|
||
||T1||/||T2|| : 0.1790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.149126 |
|
||
| 5 5 | 2 2 | 141 | | -0.064175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.225294 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.278382 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.225294 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.278382 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
|
||
Printed all single excitations greater than 0.035237
|
||
|
||
|
||
Printed all double excitations greater than 0.196871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8823 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5721 % / 89.5456 %
|
||
|
||
||T1||/||T2|| : 0.3122
|
||
|
||
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 | | 0.070589 |
|
||
| 5 5 | 1 2 | 140 | | 0.261132 |
|
||
| 5 5 | 2 2 | 141 | | 0.091830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.600291 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254126 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.600291 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.059607
|
||
|
||
|
||
Printed all double excitations greater than 0.190911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4863 % / 1.8498 %
|
||
|
||
||T1||/||T2|| : 6.4658
|
||
|
||
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 | | 0.958069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030683 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030683 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.037169 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.037169 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.034122 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.034122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.197650
|
||
|
||
|
||
Printed all double excitations greater than 0.030568
|
||
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= 0.420948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384450 10.461421
|
||
2 0.424283 11.545337
|
||
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= 0.424283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384289 10.457028
|
||
2 0.424150 11.541709
|
||
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= 0.424150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.384295 10.457195
|
||
2 0.424155 11.541847
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.846973649101429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2670 %
|
||
|
||
Double Excitation Contribution (+/-): 74.2364 % / 22.4966 %
|
||
|
||
||T1||/||T2|| : 0.1838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.151120 |
|
||
| 5 5 | 2 2 | 141 | | -0.064945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224846 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277982 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224846 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277982 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.773199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.036150
|
||
|
||
|
||
Printed all double excitations greater than 0.196706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0542 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5503 % / 89.3954 %
|
||
|
||
||T1||/||T2|| : 0.3155
|
||
|
||
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 | | 0.071646 |
|
||
| 5 5 | 1 2 | 140 | | 0.263967 |
|
||
| 5 5 | 2 2 | 141 | | 0.093103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.599377 |
|
||
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.254727 |
|
||
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.599377 |
|
||
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.254727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.060180
|
||
|
||
|
||
Printed all double excitations greater than 0.190731
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386191 10.508786
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386107 10.506508
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.885021664814175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 74.1767 % / 22.4737 %
|
||
|
||
||T1||/||T2|| : 0.1862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | -0.152063 |
|
||
| 5 5 | 2 2 | 141 | | -0.065305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.224669 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277808 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.224669 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277808 |
|
||
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.772941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
|
||
Printed all single excitations greater than 0.036604
|
||
|
||
|
||
Printed all double excitations greater than 0.196622
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.505687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2848672428 7.7516319922
|
||
2 0.3847574385 10.4697824875
|
||
3 0.4588615084 12.4862568051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.986261506094564
|
||
@@ 2 2 -108.886371310346362
|
||
@@ 2 3 -108.812267240444825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5893 %
|
||
|
||
Double Excitation Contribution : 90.4107 %
|
||
|
||
||T1||/||T2|| : 0.3257
|
||
|
||
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 | | -0.071852 |
|
||
| 6 5 | 1 2 | 97 | | 0.292039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690529 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213671 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.061933
|
||
|
||
Printed all double excitations greater than 0.190169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1383 %
|
||
|
||
Double Excitation Contribution : 97.8617 %
|
||
|
||
||T1||/||T2|| : 0.1478
|
||
|
||
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 | | 0.037929 |
|
||
| 2 1 | 1 3 | 31 | | -0.046427 |
|
||
| 6 5 | 1 2 | 97 | | 0.126929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.413173 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821335 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.245665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.029246
|
||
|
||
Printed all double excitations greater than 0.197850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.0361 %
|
||
|
||
Double Excitation Contribution : 52.9639 %
|
||
|
||
||T1||/||T2|| : 0.9424
|
||
|
||
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 | | 0.666501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.441595 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222066 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.207173 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.150567 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.293675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9167
|
||
|
||
Printed all single excitations greater than 0.137166
|
||
|
||
Printed all double excitations greater than 0.145553
|
||
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= 0.458862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287265 7.816879
|
||
2 0.387110 10.533795
|
||
3 0.460036 12.518211
|
||
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= 0.460036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287208 7.815315
|
||
2 0.387052 10.532227
|
||
3 0.460011 12.517540
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.811117597135464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8198 %
|
||
|
||
Double Excitation Contribution : 90.1802 %
|
||
|
||
||T1||/||T2|| : 0.3300
|
||
|
||
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 | | -0.072818 |
|
||
| 6 5 | 1 2 | 97 | | 0.295589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.690001 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213098 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.564261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.062673
|
||
|
||
Printed all double excitations greater than 0.189927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2361 %
|
||
|
||
Double Excitation Contribution : 97.7639 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
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 | | 0.039050 |
|
||
| 2 1 | 1 3 | 31 | | -0.047025 |
|
||
| 6 5 | 1 2 | 97 | | 0.130069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.410688 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.821211 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.247518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.029907
|
||
|
||
Printed all double excitations greater than 0.197751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.7545 %
|
||
|
||
Double Excitation Contribution : 52.2455 %
|
||
|
||
||T1||/||T2|| : 0.9561
|
||
|
||
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 | | 0.672066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.438080 |
|
||
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.222195 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199547 |
|
||
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.149768 |
|
||
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.290327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9162
|
||
|
||
Printed all single excitations greater than 0.138209
|
||
|
||
Printed all double excitations greater than 0.144562
|
||
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= 0.387052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290728 7.911102
|
||
2 0.390525 10.626730
|
||
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= 0.390525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290568 7.906771
|
||
2 0.390366 10.622391
|
||
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= 0.390366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290576 7.906982
|
||
2 0.390373 10.622589
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.880755772821601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1567 %
|
||
|
||
Double Excitation Contribution : 89.8433 %
|
||
|
||
||T1||/||T2|| : 0.3362
|
||
|
||
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 | | -0.074143 |
|
||
| 6 5 | 1 2 | 97 | | 0.300715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.689240 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212302 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.562674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.063739
|
||
|
||
Printed all double excitations greater than 0.189571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3844 %
|
||
|
||
Double Excitation Contribution : 97.6156 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
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 | | 0.040764 |
|
||
| 2 1 | 1 3 | 31 | | -0.047780 |
|
||
| 6 5 | 1 2 | 97 | | 0.134724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.407072 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.820976 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.250252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.030883
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295018 8.027837
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294831 8.022770
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294840 8.022993
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.976289183487680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5968 %
|
||
|
||
Double Excitation Contribution : 89.4032 %
|
||
|
||
||T1||/||T2|| : 0.3443
|
||
|
||
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 | | -0.075799 |
|
||
| 6 5 | 1 2 | 97 | | 0.307289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.688278 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.211327 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.560513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.065106
|
||
|
||
Printed all double excitations greater than 0.189107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.429593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2598107873 7.0698111543
|
||
2 0.2959513268 8.0532452617
|
||
3 0.3609321967 9.8214646788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -109.011317961605158
|
||
@@ 2 2 -108.975177422049171
|
||
@@ 2 3 -108.910196552153892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8933 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2737 % / 89.8330 %
|
||
|
||
||T1||/||T2|| : 0.1726
|
||
|
||
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 | | -0.112449 |
|
||
| 2 1 | 2 3 | 32 | | -0.048693 |
|
||
| 2 1 | 3 3 | 33 | | 0.040049 |
|
||
| 6 5 | 1 2 | 97 | | -0.103820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.618926 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257428 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.034019
|
||
|
||
|
||
Printed all double excitations greater than 0.197085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9782 %
|
||
|
||
Double Excitation Contribution (+/-): 27.9154 % / 47.1064 %
|
||
|
||
||T1||/||T2|| : 0.5770
|
||
|
||
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 | | 0.491032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.184918 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.515073 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.540909 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.336280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.099956
|
||
|
||
|
||
Printed all double excitations greater than 0.173230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9991 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6328 % / 86.3682 %
|
||
|
||
||T1||/||T2|| : 0.3693
|
||
|
||
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 | | 0.093165 |
|
||
| 2 1 | 1 3 | 31 | | 0.078801 |
|
||
| 6 5 | 1 2 | 97 | | -0.315757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.421286 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.762490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.069279
|
||
|
||
|
||
Printed all double excitations greater than 0.187618
|
||
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= 0.360932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263149 7.160643
|
||
2 0.299653 8.153983
|
||
3 0.364169 9.909530
|
||
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= 0.364169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262996 7.156478
|
||
2 0.299486 8.149436
|
||
3 0.364023 9.905583
|
||
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= 0.364023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263003 7.156664
|
||
2 0.299492 8.149602
|
||
3 0.364029 9.905731
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.907099820453809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8612 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2650 % / 89.8737 %
|
||
|
||
||T1||/||T2|| : 0.1716
|
||
|
||
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 | | -0.114082 |
|
||
| 2 1 | 2 3 | 32 | | -0.048833 |
|
||
| 2 1 | 3 3 | 33 | | 0.040276 |
|
||
| 6 5 | 1 2 | 97 | | -0.100120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619011 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257295 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.033830
|
||
|
||
|
||
Printed all double excitations greater than 0.197118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1976 %
|
||
|
||
Double Excitation Contribution (+/-): 27.3772 % / 46.4252 %
|
||
|
||
||T1||/||T2|| : 0.5958
|
||
|
||
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 | | 0.502836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.186485 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.510018 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.537139 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.331750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.102367
|
||
|
||
|
||
Printed all double excitations greater than 0.171817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8738 % / 83.4286 %
|
||
|
||
||T1||/||T2|| : 0.4151
|
||
|
||
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 | | 0.097189 |
|
||
| 2 1 | 1 3 | 31 | | 0.078603 |
|
||
| 6 5 | 1 2 | 97 | | -0.354061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.415642 |
|
||
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.748622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.076675
|
||
|
||
|
||
Printed all double excitations greater than 0.184719
|
||
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= 0.299492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265962 7.237186
|
||
2 0.302745 8.238117
|
||
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= 0.302745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265817 7.233238
|
||
2 0.302588 8.233841
|
||
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= 0.302588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265824 7.233428
|
||
2 0.302594 8.234001
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.968534782581699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8370 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2580 % / 89.9050 %
|
||
|
||
||T1||/||T2|| : 0.1709
|
||
|
||
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 | | -0.115517 |
|
||
| 2 1 | 2 3 | 32 | | -0.048966 |
|
||
| 2 1 | 3 3 | 33 | | 0.040486 |
|
||
| 6 5 | 1 2 | 97 | | -0.096913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619095 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257184 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.033687
|
||
|
||
|
||
Printed all double excitations greater than 0.197143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3500 %
|
||
|
||
Double Excitation Contribution (+/-): 26.8675 % / 45.7825 %
|
||
|
||
||T1||/||T2|| : 0.6136
|
||
|
||
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 | | 0.513749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.187683 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.505184 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.533486 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.327637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.104594
|
||
|
||
|
||
Printed all double excitations greater than 0.170470
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267440 7.277424
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267370 7.275518
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -109.003758365541842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8256 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2547 % / 89.9197 %
|
||
|
||
||T1||/||T2|| : 0.1705
|
||
|
||
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 | | -0.116313 |
|
||
| 2 1 | 2 3 | 32 | | -0.049042 |
|
||
| 2 1 | 3 3 | 33 | | 0.040602 |
|
||
| 6 5 | 1 2 | 97 | | -0.095187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619145 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.257132 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.033619
|
||
|
||
|
||
Printed all double excitations greater than 0.197154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.505687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2848672428 7.7516319922
|
||
2 0.3847574385 10.4697824875
|
||
3 0.4588615084 12.4862568051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.986261506094564
|
||
@@ 3 2 -108.886371310346362
|
||
@@ 3 3 -108.812267240444825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5893 %
|
||
|
||
Double Excitation Contribution : 90.4107 %
|
||
|
||
||T1||/||T2|| : 0.3257
|
||
|
||
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 | | -0.071852 |
|
||
| 7 5 | 1 2 | 97 | | 0.292039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213671 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690529 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.061933
|
||
|
||
Printed all double excitations greater than 0.190169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1383 %
|
||
|
||
Double Excitation Contribution : 97.8617 %
|
||
|
||
||T1||/||T2|| : 0.1478
|
||
|
||
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 | | 0.037929 |
|
||
| 3 1 | 1 3 | 31 | | -0.046427 |
|
||
| 7 5 | 1 2 | 97 | | 0.126929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.413173 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.245665 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.029246
|
||
|
||
Printed all double excitations greater than 0.197850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.0361 %
|
||
|
||
Double Excitation Contribution : 52.9639 %
|
||
|
||
||T1||/||T2|| : 0.9424
|
||
|
||
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 | | 0.666501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.207173 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222066 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.441595 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.150567 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.293675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9167
|
||
|
||
Printed all single excitations greater than 0.137166
|
||
|
||
Printed all double excitations greater than 0.145553
|
||
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= 0.458862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287265 7.816879
|
||
2 0.387110 10.533795
|
||
3 0.460036 12.518211
|
||
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= 0.460036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287208 7.815315
|
||
2 0.387052 10.532227
|
||
3 0.460011 12.517540
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.811117597135464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8198 %
|
||
|
||
Double Excitation Contribution : 90.1802 %
|
||
|
||
||T1||/||T2|| : 0.3300
|
||
|
||
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 | | -0.072818 |
|
||
| 7 5 | 1 2 | 97 | | 0.295589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213098 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.690001 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.564261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.062673
|
||
|
||
Printed all double excitations greater than 0.189927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2361 %
|
||
|
||
Double Excitation Contribution : 97.7639 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
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 | | 0.039050 |
|
||
| 3 1 | 1 3 | 31 | | -0.047025 |
|
||
| 7 5 | 1 2 | 97 | | 0.130069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.410689 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.247518 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.821211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.029907
|
||
|
||
Printed all double excitations greater than 0.197751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.7545 %
|
||
|
||
Double Excitation Contribution : 52.2455 %
|
||
|
||
||T1||/||T2|| : 0.9561
|
||
|
||
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 | | 0.672066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199547 |
|
||
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.222195 |
|
||
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.438080 |
|
||
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.149768 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.290327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9162
|
||
|
||
Printed all single excitations greater than 0.138209
|
||
|
||
Printed all double excitations greater than 0.144562
|
||
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= 0.387052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290728 7.911102
|
||
2 0.390525 10.626730
|
||
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= 0.390525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290568 7.906771
|
||
2 0.390366 10.622391
|
||
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= 0.390366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290576 7.906982
|
||
2 0.390373 10.622589
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.880755772821601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1567 %
|
||
|
||
Double Excitation Contribution : 89.8433 %
|
||
|
||
||T1||/||T2|| : 0.3362
|
||
|
||
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 | | -0.074143 |
|
||
| 7 5 | 1 2 | 97 | | 0.300715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212302 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.689240 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.562674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.063739
|
||
|
||
Printed all double excitations greater than 0.189571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3844 %
|
||
|
||
Double Excitation Contribution : 97.6156 %
|
||
|
||
||T1||/||T2|| : 0.1563
|
||
|
||
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 | | 0.040764 |
|
||
| 3 1 | 1 3 | 31 | | -0.047780 |
|
||
| 7 5 | 1 2 | 97 | | 0.134724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.407072 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.250252 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.820976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.030883
|
||
|
||
Printed all double excitations greater than 0.197601
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295018 8.027837
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294831 8.022770
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294840 8.022993
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.976289183487680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5968 %
|
||
|
||
Double Excitation Contribution : 89.4032 %
|
||
|
||
||T1||/||T2|| : 0.3443
|
||
|
||
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 | | -0.075799 |
|
||
| 7 5 | 1 2 | 97 | | 0.307289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.211327 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.688278 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.560513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.065106
|
||
|
||
Printed all double excitations greater than 0.189107
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.429593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2598107873 7.0698111543
|
||
2 0.2959513268 8.0532452617
|
||
3 0.3609321967 9.8214646788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -109.011317961605158
|
||
@@ 3 2 -108.975177422049171
|
||
@@ 3 3 -108.910196552153892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8933 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2737 % / 89.8330 %
|
||
|
||
||T1||/||T2|| : 0.1726
|
||
|
||
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 | | -0.112449 |
|
||
| 3 1 | 2 3 | 32 | | -0.048693 |
|
||
| 3 1 | 3 3 | 33 | | 0.040049 |
|
||
| 7 5 | 1 2 | 97 | | -0.103820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.618926 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257428 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.034019
|
||
|
||
|
||
Printed all double excitations greater than 0.197085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.9782 %
|
||
|
||
Double Excitation Contribution (+/-): 27.9154 % / 47.1064 %
|
||
|
||
||T1||/||T2|| : 0.5770
|
||
|
||
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 | | 0.491032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.540909 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.184918 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.515073 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.336280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.099956
|
||
|
||
|
||
Printed all double excitations greater than 0.173230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9991 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6328 % / 86.3682 %
|
||
|
||
||T1||/||T2|| : 0.3693
|
||
|
||
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 | | 0.093165 |
|
||
| 3 1 | 1 3 | 31 | | 0.078801 |
|
||
| 7 5 | 1 2 | 97 | | -0.315757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.421286 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.762490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
|
||
Printed all single excitations greater than 0.069279
|
||
|
||
|
||
Printed all double excitations greater than 0.187618
|
||
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= 0.360932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263149 7.160643
|
||
2 0.299653 8.153983
|
||
3 0.364169 9.909530
|
||
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= 0.364169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262996 7.156478
|
||
2 0.299486 8.149436
|
||
3 0.364023 9.905583
|
||
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= 0.364023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263003 7.156664
|
||
2 0.299492 8.149602
|
||
3 0.364029 9.905731
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.907099820453809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8612 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2650 % / 89.8737 %
|
||
|
||
||T1||/||T2|| : 0.1716
|
||
|
||
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 | | -0.114082 |
|
||
| 3 1 | 2 3 | 32 | | -0.048833 |
|
||
| 3 1 | 3 3 | 33 | | 0.040276 |
|
||
| 7 5 | 1 2 | 97 | | -0.100120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619011 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257295 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.033830
|
||
|
||
|
||
Printed all double excitations greater than 0.197118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1976 %
|
||
|
||
Double Excitation Contribution (+/-): 27.3772 % / 46.4252 %
|
||
|
||
||T1||/||T2|| : 0.5958
|
||
|
||
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 | | 0.502836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.537139 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.186485 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.510018 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.331750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.102367
|
||
|
||
|
||
Printed all double excitations greater than 0.171817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6976 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8738 % / 83.4286 %
|
||
|
||
||T1||/||T2|| : 0.4151
|
||
|
||
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 | | 0.097189 |
|
||
| 3 1 | 1 3 | 31 | | 0.078603 |
|
||
| 7 5 | 1 2 | 97 | | -0.354061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.415642 |
|
||
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.748622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.076675
|
||
|
||
|
||
Printed all double excitations greater than 0.184719
|
||
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= 0.299492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265962 7.237186
|
||
2 0.302745 8.238117
|
||
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= 0.302745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265817 7.233238
|
||
2 0.302588 8.233841
|
||
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= 0.302588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265824 7.233428
|
||
2 0.302594 8.234001
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.968534782581699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8370 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2580 % / 89.9050 %
|
||
|
||
||T1||/||T2|| : 0.1709
|
||
|
||
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 | | -0.115517 |
|
||
| 3 1 | 2 3 | 32 | | -0.048966 |
|
||
| 3 1 | 3 3 | 33 | | 0.040486 |
|
||
| 7 5 | 1 2 | 97 | | -0.096913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619095 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257184 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.033687
|
||
|
||
|
||
Printed all double excitations greater than 0.197143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3500 %
|
||
|
||
Double Excitation Contribution (+/-): 26.8675 % / 45.7825 %
|
||
|
||
||T1||/||T2|| : 0.6136
|
||
|
||
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 | | 0.513749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.533486 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.187683 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.505184 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.327637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.104594
|
||
|
||
|
||
Printed all double excitations greater than 0.170470
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267440 7.277424
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.267440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.267370 7.275518
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -109.003758365541827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8256 %
|
||
|
||
Double Excitation Contribution (+/-): 7.2547 % / 89.9197 %
|
||
|
||
||T1||/||T2|| : 0.1705
|
||
|
||
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 | | -0.116313 |
|
||
| 3 1 | 2 3 | 32 | | -0.049042 |
|
||
| 3 1 | 3 3 | 33 | | 0.040602 |
|
||
| 7 5 | 1 2 | 97 | | -0.095187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619145 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.257132 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.033619
|
||
|
||
|
||
Printed all double excitations greater than 0.197154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.431971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2826099441 7.6902077716
|
||
2 0.3403267822 9.2607628270
|
||
3 0.3514509622 9.5634671637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.988518804735520
|
||
@@ 4 2 -108.930801966689103
|
||
@@ 4 3 -108.919677786663115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | -0.011100 |
|
||
| 2 3 | 11 1 | 50 | | 0.003558 |
|
||
| 3 2 | 5 1 | 29 | | 0.011100 |
|
||
| 3 2 | 11 1 | 35 | | -0.003558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489684 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489684 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489684 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.003303
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5033 %
|
||
|
||
Double Excitation Contribution : 99.4967 %
|
||
|
||
||T1||/||T2|| : 0.0711
|
||
|
||
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 | | 0.042956 |
|
||
| 2 3 | 2 1 | 41 | | 0.018092 |
|
||
| 2 3 | 3 1 | 42 | | -0.014218 |
|
||
| 3 2 | 1 1 | 25 | | 0.042956 |
|
||
| 3 2 | 2 1 | 26 | | 0.018092 |
|
||
| 3 2 | 3 1 | 27 | | -0.014218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.269589 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.643810 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.643810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.014189
|
||
|
||
Printed all double excitations greater than 0.199496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0634 %
|
||
|
||
Double Excitation Contribution : 97.9366 %
|
||
|
||
||T1||/||T2|| : 0.1451
|
||
|
||
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 | | -0.091217 |
|
||
| 2 3 | 2 1 | 41 | | -0.034062 |
|
||
| 3 2 | 1 1 | 25 | | -0.091217 |
|
||
| 3 2 | 2 1 | 26 | | -0.034062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.660785 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.660785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
Printed all single excitations greater than 0.028729
|
||
|
||
Printed all double excitations greater than 0.197926
|
||
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= 0.351451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285229 7.761478
|
||
2 0.343847 9.356546
|
||
3 0.354160 9.637181
|
||
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= 0.354160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285143 7.759137
|
||
2 0.343733 9.353449
|
||
3 0.354071 9.634774
|
||
|
||
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.917057303251312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | -0.011116 |
|
||
| 2 3 | 11 1 | 50 | | 0.003560 |
|
||
| 3 2 | 5 1 | 29 | | 0.011116 |
|
||
| 3 2 | 11 1 | 35 | | -0.003560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489658 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489658 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489658 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.003308
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5487 %
|
||
|
||
Double Excitation Contribution : 99.4513 %
|
||
|
||
||T1||/||T2|| : 0.0743
|
||
|
||
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 | | 0.045174 |
|
||
| 2 3 | 2 1 | 41 | | 0.018634 |
|
||
| 3 2 | 1 1 | 25 | | 0.045174 |
|
||
| 3 2 | 2 1 | 26 | | 0.018634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262702 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645439 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.014816
|
||
|
||
Printed all double excitations greater than 0.199450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1424 %
|
||
|
||
Double Excitation Contribution : 97.8576 %
|
||
|
||
||T1||/||T2|| : 0.1480
|
||
|
||
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 | | -0.093157 |
|
||
| 2 3 | 2 1 | 41 | | -0.034405 |
|
||
| 3 2 | 1 1 | 25 | | -0.093157 |
|
||
| 3 2 | 2 1 | 26 | | -0.034405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.661178 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.661178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.029274
|
||
|
||
Printed all double excitations greater than 0.197846
|
||
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= 0.343733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285472 7.768089
|
||
2 0.344169 9.365324
|
||
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= 0.344169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285458 7.767715
|
||
2 0.344151 9.364830
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.926977575250618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | -0.011113 |
|
||
| 2 3 | 11 1 | 50 | | 0.003559 |
|
||
| 3 2 | 5 1 | 29 | | 0.011113 |
|
||
| 3 2 | 11 1 | 35 | | -0.003559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489655 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489655 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489655 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.003307
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5540 %
|
||
|
||
Double Excitation Contribution : 99.4460 %
|
||
|
||
||T1||/||T2|| : 0.0746
|
||
|
||
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 | | 0.045429 |
|
||
| 2 3 | 2 1 | 41 | | 0.018687 |
|
||
| 3 2 | 1 1 | 25 | | 0.045429 |
|
||
| 3 2 | 2 1 | 26 | | 0.018687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.262035 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.645580 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.645580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.014887
|
||
|
||
Printed all double excitations greater than 0.199445
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.285458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287265 7.816867
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287210 7.815378
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.983918875603607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 44 | | -0.011126 |
|
||
| 2 3 | 11 1 | 50 | | 0.003561 |
|
||
| 3 2 | 5 1 | 29 | | 0.011126 |
|
||
| 3 2 | 11 1 | 35 | | -0.003561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.489637 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.489637 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.489637 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.489637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.003311
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.447603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2144702432 5.8360321896
|
||
2 0.2663647204 7.2481527481
|
||
3 0.3653714497 9.9422628984
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.056658505664004
|
||
@@ 4 2 -109.004764028427374
|
||
@@ 4 3 -108.905757299130826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.6626 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
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 | | -0.032093 |
|
||
| 2 3 | 5 1 | 44 | | 0.010907 |
|
||
| 3 2 | 1 1 | 25 | | -0.032093 |
|
||
| 3 2 | 5 1 | 29 | | 0.010907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482732 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487085 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482732 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.010425
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2027 % / 98.9691 %
|
||
|
||
||T1||/||T2|| : 0.0914
|
||
|
||
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 | | -0.059694 |
|
||
| 3 2 | 1 1 | 25 | | 0.059694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463899 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498479 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463899 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.018201
|
||
|
||
|
||
Printed all double excitations greater than 0.199170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2238 %
|
||
|
||
Double Excitation Contribution (+/-): 8.1364 % / 87.6398 %
|
||
|
||
||T1||/||T2|| : 0.2100
|
||
|
||
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 | | -0.127736 |
|
||
| 2 3 | 2 1 | 41 | | -0.054262 |
|
||
| 3 2 | 1 1 | 25 | | 0.127736 |
|
||
| 3 2 | 2 1 | 26 | | 0.054262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.475971 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412854 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.328084 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412854 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.328084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9062
|
||
|
||
|
||
Printed all single excitations greater than 0.041104
|
||
|
||
|
||
Printed all double excitations greater than 0.195731
|
||
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= 0.365371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217383 5.915291
|
||
2 0.269733 7.339821
|
||
3 0.368904 10.038383
|
||
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= 0.368904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217261 5.911972
|
||
2 0.269594 7.336024
|
||
3 0.368757 10.034393
|
||
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= 0.368757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217266 5.912110
|
||
2 0.269600 7.336181
|
||
3 0.368763 10.034543
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.902366062596556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 99.6634 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
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 | | -0.032033 |
|
||
| 2 3 | 5 1 | 44 | | 0.010917 |
|
||
| 3 2 | 1 1 | 25 | | -0.032033 |
|
||
| 3 2 | 5 1 | 29 | | 0.010917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482845 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486929 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482845 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.010412
|
||
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1981 % / 98.9690 %
|
||
|
||
||T1||/||T2|| : 0.0916
|
||
|
||
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 | | -0.059833 |
|
||
| 3 2 | 1 1 | 25 | | 0.059833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465486 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.497370 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465486 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.497370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.018253
|
||
|
||
|
||
Printed all double excitations greater than 0.199165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5780 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2076 % / 87.2144 %
|
||
|
||
||T1||/||T2|| : 0.2190
|
||
|
||
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 | | -0.133650 |
|
||
| 2 3 | 2 1 | 41 | | -0.055550 |
|
||
| 3 2 | 1 1 | 25 | | 0.133650 |
|
||
| 3 2 | 2 1 | 26 | | 0.055550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.463851 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.412472 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.333743 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.412472 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.333743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9056
|
||
|
||
|
||
Printed all single excitations greater than 0.042792
|
||
|
||
|
||
Printed all double excitations greater than 0.195368
|
||
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= 0.269600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220556 6.001637
|
||
2 0.273370 7.438775
|
||
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= 0.273370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220435 5.998335
|
||
2 0.273232 7.435018
|
||
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= 0.273232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220439 5.998456
|
||
2 0.273237 7.435154
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.997891857308986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.6635 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
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 | | -0.032013 |
|
||
| 2 3 | 5 1 | 44 | | 0.010938 |
|
||
| 3 2 | 1 1 | 25 | | -0.032013 |
|
||
| 3 2 | 5 1 | 29 | | 0.010938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483081 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486651 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483081 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.010412
|
||
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1932 % / 98.9677 %
|
||
|
||
||T1||/||T2|| : 0.0920
|
||
|
||
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 | | -0.060021 |
|
||
| 3 2 | 1 1 | 25 | | 0.060021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467223 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.496123 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467223 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.496123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.018320
|
||
|
||
|
||
Printed all double excitations greater than 0.199159
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222102 6.043700
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222050 6.042295
|
||
|
||
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.049078494044750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0655 % / 99.6635 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
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 | | -0.032001 |
|
||
| 2 3 | 5 1 | 44 | | 0.010947 |
|
||
| 3 2 | 1 1 | 25 | | -0.032001 |
|
||
| 3 2 | 5 1 | 29 | | 0.010947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483125 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.486586 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483125 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.486586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.010411
|
||
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.540637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1477096453 4.0193839098
|
||
2 0.1866667761 5.0794613645
|
||
3 0.4506079801 12.2616668733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.123419103576467
|
||
@@ 5 2 -109.084461972747363
|
||
@@ 5 3 -108.820520768821439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1050 %
|
||
|
||
Double Excitation Contribution : 3.8950 %
|
||
|
||
||T1||/||T2|| : 4.9673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.689967 |
|
||
| 7 3 | 1 1 | 101 | | -0.689967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043092 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069439 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.043092 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196066
|
||
|
||
Printed all double excitations greater than 0.039472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5600 %
|
||
|
||
Double Excitation Contribution : 3.4400 %
|
||
|
||
||T1||/||T2|| : 5.2981
|
||
|
||
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 | | 0.308336 |
|
||
| 5 1 | 2 3 | 58 | | 0.208511 |
|
||
| 6 2 | 1 1 | 85 | | -0.637530 |
|
||
| 7 3 | 1 1 | 101 | | -0.637530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060383 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196530
|
||
|
||
Printed all double excitations greater than 0.037094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4487 %
|
||
|
||
Double Excitation Contribution : 7.5513 %
|
||
|
||
||T1||/||T2|| : 3.4990
|
||
|
||
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 | | 0.886507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073892 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076642 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073523 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073523 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068906 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9042
|
||
|
||
Printed all single excitations greater than 0.192300
|
||
|
||
Printed all double excitations greater than 0.054959
|
||
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= 0.450608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153211 4.169095
|
||
2 0.203234 5.530278
|
||
3 0.456809 12.430410
|
||
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= 0.456809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152860 4.159524
|
||
2 0.202217 5.502606
|
||
3 0.456406 12.419436
|
||
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= 0.456406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152882 4.160121
|
||
2 0.202277 5.504243
|
||
3 0.456429 12.420077
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.814699299878058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0459 %
|
||
|
||
Double Excitation Contribution : 3.9541 %
|
||
|
||
||T1||/||T2|| : 4.9285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.689601 |
|
||
| 7 3 | 1 1 | 101 | | -0.689601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042973 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.069136 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042973 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.069136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196006
|
||
|
||
Printed all double excitations greater than 0.039770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4800 %
|
||
|
||
Double Excitation Contribution : 3.5200 %
|
||
|
||
||T1||/||T2|| : 5.2354
|
||
|
||
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 | | 0.337317 |
|
||
| 5 1 | 2 3 | 58 | | 0.218784 |
|
||
| 6 2 | 1 1 | 85 | | -0.628104 |
|
||
| 7 3 | 1 1 | 101 | | -0.628104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060205 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4927 %
|
||
|
||
Double Excitation Contribution : 7.5073 %
|
||
|
||
||T1||/||T2|| : 3.5100
|
||
|
||
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 | | 0.878780 |
|
||
| 6 2 | 1 1 | 85 | | 0.201569 |
|
||
| 7 3 | 1 1 | 101 | | 0.201569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073276 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.076339 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.073807 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.073807 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069262 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.192346
|
||
|
||
Printed all double excitations greater than 0.054799
|
||
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= 0.202277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164776 4.483772
|
||
2 0.233686 6.358915
|
||
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= 0.233686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163536 4.450054
|
||
2 0.230693 6.277472
|
||
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= 0.230693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163655 4.453285
|
||
2 0.230987 6.285487
|
||
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= 0.230987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163644 4.452977
|
||
2 0.230962 6.284800
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.040166604413358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9200 %
|
||
|
||
Double Excitation Contribution : 4.0800 %
|
||
|
||
||T1||/||T2|| : 4.8487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.688814 |
|
||
| 7 3 | 1 1 | 101 | | -0.688814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042607 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068370 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042607 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.040398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2736 %
|
||
|
||
Double Excitation Contribution : 3.7264 %
|
||
|
||
||T1||/||T2|| : 5.0829
|
||
|
||
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 | | 0.396829 |
|
||
| 5 1 | 2 3 | 58 | | 0.238507 |
|
||
| 6 2 | 1 1 | 85 | | -0.605969 |
|
||
| 7 3 | 1 1 | 101 | | -0.605969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059286 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038608
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166229 4.523315
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166138 4.520846
|
||
|
||
Converged root to diff. 0.000091 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.104990699469880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8901 %
|
||
|
||
Double Excitation Contribution : 4.1099 %
|
||
|
||
||T1||/||T2|| : 4.8303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.688622 |
|
||
| 7 3 | 1 1 | 101 | | -0.688622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.042492 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.068158 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.042492 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.068158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195847
|
||
|
||
Printed all double excitations greater than 0.040546
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.316667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0511423870 1.3916551432
|
||
2 0.1009603806 2.7472717057
|
||
3 0.3084429434 8.3931594408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.219986361833833
|
||
@@ 5 2 -109.170168368304843
|
||
@@ 5 3 -108.962685805434148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1585 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.693242 |
|
||
| 7 3 | 1 1 | 101 | | 0.693242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005950 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004584 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005814 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005950 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004584 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004075 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004329 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003748 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003361 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004075 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004329 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003748 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003361 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003671 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004450 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003904 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007297 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004128 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004450 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014825 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004537 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004895 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005983 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003904 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007297 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004450 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004128 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004450 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005983 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004537 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004895 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014825 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003671 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 0.5690 %
|
||
|
||
||T1||/||T2|| : 12.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.697902 |
|
||
| 7 3 | 1 1 | 101 | | 0.697902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003837 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004650 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006013 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004538 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004591 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005330 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004650 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005330 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006013 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004538 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004591 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003837 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003880 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008566 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009561 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006280 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003432 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004504 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003794 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009792 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003736 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004073 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003293 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005002 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004832 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009413 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003538 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004504 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003794 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003736 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003538 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004073 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005002 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004832 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005497 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008566 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003910 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009561 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003546 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006280 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003432 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009413 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003880 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009792 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003293 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011344 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004086 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003404 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003521 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006694 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003458 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004823 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014434 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003737 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004401 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005400 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003981 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003780 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011344 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004086 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003404 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003521 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006694 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003458 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005400 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004401 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004823 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014434 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003737 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003981 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003780 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008097 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005257 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006282 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005497 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008097 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003910 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003546 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005257 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006282 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.0843 %
|
||
|
||
||T1||/||T2|| : 8.7655
|
||
|
||
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 | | 0.899860 |
|
||
| 5 1 | 2 3 | 58 | | 0.384045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032395 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022670
|
||
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= 0.308443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051213 1.393572
|
||
2 0.101214 2.754165
|
||
3 0.308566 8.396502
|
||
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= 0.308566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051212 1.393544
|
||
2 0.101210 2.754065
|
||
3 0.308564 8.396458
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.962564585792492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1585 % / 0.5057 %
|
||
|
||
||T1||/||T2|| : 12.2298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.693236 |
|
||
| 7 3 | 1 1 | 101 | | 0.693236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004292 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003389 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005064 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005949 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004934 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004583 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005815 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003305 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005064 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005815 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005949 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004934 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004583 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003305 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004292 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003389 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004434 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008849 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004079 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004331 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003747 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004660 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010742 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003362 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004079 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004331 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003747 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004660 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003362 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.004037 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003910 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008849 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006084 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003672 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010742 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004434 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006949 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005166 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003705 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011381 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005541 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004096 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006721 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011381 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006721 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004451 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003905 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004262 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003433 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003572 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007298 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004127 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003736 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004451 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003658 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014828 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003917 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004538 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004894 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003538 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005982 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004082 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011498 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006675 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006961 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003580 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003685 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003680 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011498 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006675 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003375 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003705 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011381 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006721 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011381 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005541 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004096 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006721 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003905 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004262 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003433 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003572 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007298 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004451 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004127 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003736 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004451 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003658 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011498 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006675 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003538 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005982 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004538 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004894 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004082 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006961 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003580 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003685 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003680 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006675 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014828 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003917 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011498 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003375 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006084 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003672 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006949 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005166 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.004037 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1077 % / 0.5692 %
|
||
|
||
||T1||/||T2|| : 12.1126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.697892 |
|
||
| 7 3 | 1 1 | 101 | | 0.697892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003839 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004656 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006017 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004542 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004594 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005336 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004656 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005336 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006017 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004542 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004594 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003839 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003875 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008605 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009591 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006303 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003441 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004495 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003789 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009791 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006638 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003735 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004072 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003292 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004261 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005000 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004830 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009407 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003537 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004495 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003789 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003735 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004261 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003537 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004072 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005000 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004830 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005490 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008605 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003909 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009591 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003541 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006303 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003441 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009407 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003875 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009791 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006638 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003292 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003675 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011343 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005484 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004087 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006687 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003405 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003520 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006695 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004169 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003457 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003714 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003529 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004809 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014428 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003736 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004404 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005405 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004199 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003973 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003451 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011289 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006568 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003781 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003332 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003675 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011343 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005484 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004087 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006687 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003405 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003520 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006695 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004169 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003457 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003714 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003529 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005405 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004199 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004404 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003451 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006568 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004809 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014428 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003736 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003973 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011289 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003781 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003332 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005562 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005740 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003681 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008093 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005706 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005258 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006283 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003873 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005562 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005740 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003681 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005490 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008093 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003909 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003541 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005706 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005258 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006283 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.003291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 1.0840 %
|
||
|
||
||T1||/||T2|| : 8.7670
|
||
|
||
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 | | 0.899836 |
|
||
| 5 1 | 2 3 | 58 | | 0.384090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.032392 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.032392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022666
|
||
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= 0.101210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053000 1.442208
|
||
2 0.106772 2.905404
|
||
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= 0.106772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052963 1.441186
|
||
2 0.106646 2.901990
|
||
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= 0.106646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052963 1.441209
|
||
2 0.106649 2.902067
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.164479729778193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.5013 %
|
||
|
||
||T1||/||T2|| : 12.2799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692908 |
|
||
| 7 3 | 1 1 | 101 | | 0.692908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004337 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003422 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005128 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005986 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004966 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004605 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005850 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003338 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005128 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005850 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005986 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004966 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004605 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003338 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004337 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003422 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004374 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008714 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003267 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004064 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003807 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004189 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003729 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010627 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003326 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003807 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004189 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003729 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003326 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003990 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003876 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008714 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006147 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003267 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003725 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004064 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010627 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004374 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006842 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005104 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011331 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005522 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004089 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006711 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011331 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006711 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004443 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003915 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004233 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003390 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003560 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007294 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004091 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003682 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004443 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014648 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003882 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004528 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004886 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003553 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005981 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011454 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006665 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006930 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003568 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003680 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011454 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006665 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003941 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003374 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011331 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006711 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011331 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005522 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006711 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003915 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004233 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003390 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003560 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007294 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004443 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004091 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003682 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004443 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011454 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006665 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003553 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005981 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004528 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004886 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006930 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003568 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003680 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006665 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014648 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003882 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011454 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003941 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003374 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006147 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003725 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006842 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005104 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003990 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.003247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1058 % / 0.5748 %
|
||
|
||
||T1||/||T2|| : 12.0805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | -0.697637 |
|
||
| 7 3 | 1 1 | 101 | | 0.697637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003888 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003314 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.004780 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006086 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004592 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004644 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005410 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.004780 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005410 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006086 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004592 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004644 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003888 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | 0.003314 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003804 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009502 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010203 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006798 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003594 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004169 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003607 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009795 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006624 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003711 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004085 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004263 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004976 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004804 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009280 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003505 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004169 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003607 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003711 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004263 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003505 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004085 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004976 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004804 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005204 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009502 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003800 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010203 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003418 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006798 |
|
||
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003594 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009280 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003804 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009795 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006624 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003680 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011304 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005481 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004089 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006685 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003399 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003476 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003719 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006700 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004170 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003436 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003700 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003540 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004412 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014363 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003727 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004426 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005461 |
|
||
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004222 |
|
||
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003712 |
|
||
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003449 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011247 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006562 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003527 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003785 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003335 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003680 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011304 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005481 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004089 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006685 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003399 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003476 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003719 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006700 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004170 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003436 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003700 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003540 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003527 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005461 |
|
||
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004222 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004426 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003449 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006562 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004412 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014363 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003727 |
|
||
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003712 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011247 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003785 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003335 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005551 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005729 |
|
||
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003680 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008029 |
|
||
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005698 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005242 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006268 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003870 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005551 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005729 |
|
||
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003680 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005204 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008029 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003800 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003418 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005698 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005242 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006268 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003300
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.052963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053356 1.451881
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053353 1.451812
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.217775621487633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3422 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1573 % / 0.5005 %
|
||
|
||
||T1||/||T2|| : 12.2894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.692842 |
|
||
| 7 3 | 1 1 | 101 | | 0.692842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004349 |
|
||
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003430 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005145 |
|
||
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005997 |
|
||
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004973 |
|
||
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004611 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005859 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003347 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005145 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005859 |
|
||
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005997 |
|
||
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004973 |
|
||
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004611 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003347 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004349 |
|
||
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003430 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004361 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008688 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003258 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004050 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003761 |
|
||
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004162 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003721 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004663 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010606 |
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003317 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003761 |
|
||
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004162 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003721 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004663 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003317 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003979 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003870 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008688 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006157 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003258 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003738 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004050 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010606 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004361 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006817 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005089 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003704 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011319 |
|
||
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005518 |
|
||
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004088 |
|
||
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006709 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011319 |
|
||
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006709 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004441 |
|
||
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003916 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004228 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003381 |
|
||
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003558 |
|
||
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007293 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004084 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003671 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004441 |
|
||
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003657 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014614 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003875 |
|
||
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004527 |
|
||
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004881 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.003557 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005980 |
|
||
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004077 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011443 |
|
||
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006663 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 |
|
||
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003566 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003679 |
|
||
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003674 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011443 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006663 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003942 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003373 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003704 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011319 |
|
||
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006709 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011319 |
|
||
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005518 |
|
||
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004088 |
|
||
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006709 |
|
||
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003916 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004228 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003381 |
|
||
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003558 |
|
||
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.007293 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004441 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004084 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003671 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004441 |
|
||
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003657 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011443 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006663 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.003557 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005980 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004527 |
|
||
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004881 |
|
||
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004077 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 |
|
||
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003566 |
|
||
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | -0.003679 |
|
||
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003674 |
|
||
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006663 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014614 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011443 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003942 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003373 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006157 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003738 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006817 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005089 |
|
||
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003979 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199341
|
||
|
||
|
||
Printed all double excitations greater than 0.003244
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.593676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1661186031 4.5203171328
|
||
2 0.3327717727 9.0551805625
|
||
3 0.5236933147 14.2504199953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.105010145795930
|
||
@@ 6 2 -108.938356976126656
|
||
@@ 6 3 -108.747435434145160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5935 %
|
||
|
||
Double Excitation Contribution : 5.4065 %
|
||
|
||
||T1||/||T2|| : 4.1828
|
||
|
||
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 | | 0.965451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063332 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111640 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194518
|
||
|
||
Printed all double excitations greater than 0.046504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6202 %
|
||
|
||
Double Excitation Contribution : 4.3798 %
|
||
|
||
||T1||/||T2|| : 4.6725
|
||
|
||
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 | | 0.920113 |
|
||
| 5 2 | 2 1 | 50 | | 0.302438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.075223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195571
|
||
|
||
Printed all double excitations greater than 0.041856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9859 %
|
||
|
||
Double Excitation Contribution : 65.0141 %
|
||
|
||
||T1||/||T2|| : 0.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.558206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.238969 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597512 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.394112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.118298
|
||
|
||
Printed all double excitations greater than 0.161263
|
||
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= 0.523693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168942 4.597139
|
||
2 0.335893 9.140114
|
||
3 0.527607 14.356921
|
||
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= 0.527607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168795 4.593149
|
||
2 0.335730 9.135675
|
||
3 0.527399 14.351249
|
||
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= 0.527399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168803 4.593352
|
||
2 0.335738 9.135902
|
||
3 0.527411 14.351590
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.743717512739536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | | 0.965015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.064404 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.113174 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.051546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6326 %
|
||
|
||
Double Excitation Contribution : 4.3674 %
|
||
|
||
||T1||/||T2|| : 4.6794
|
||
|
||
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 | | 0.919443 |
|
||
| 5 2 | 2 1 | 50 | | 0.304276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.074481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7768 %
|
||
|
||
Double Excitation Contribution : 64.2232 %
|
||
|
||
||T1||/||T2|| : 0.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | -0.564096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234892 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.592970 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.393522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.119627
|
||
|
||
Printed all double excitations greater than 0.160279
|
||
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= 0.335738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174965 4.761044
|
||
2 0.342726 9.326062
|
||
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= 0.342726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174772 4.755792
|
||
2 0.342507 9.320094
|
||
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= 0.342507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174778 4.755949
|
||
2 0.342514 9.320276
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.928614908059146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4200 %
|
||
|
||
Double Excitation Contribution : 5.5800 %
|
||
|
||
||T1||/||T2|| : 4.1135
|
||
|
||
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 | | 0.964137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.066398 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.116148 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194340
|
||
|
||
Printed all double excitations greater than 0.047244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6611 %
|
||
|
||
Double Excitation Contribution : 4.3389 %
|
||
|
||
||T1||/||T2|| : 4.6954
|
||
|
||
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 | | 0.917947 |
|
||
| 5 2 | 2 1 | 50 | | 0.308347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.072749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041660
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178910 4.868386
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178819 4.865914
|
||
|
||
Converged root to diff. 0.000091 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.092309699497704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3629 %
|
||
|
||
Double Excitation Contribution : 5.6371 %
|
||
|
||
||T1||/||T2|| : 4.0914
|
||
|
||
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 | | 0.963632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.067435 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117761 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.052644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194281
|
||
|
||
Printed all double excitations greater than 0.047485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.600284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1274671089 3.4685564749
|
||
2 0.2939964741 8.0000510119
|
||
3 0.5212070714 14.1827658719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.143661639956434
|
||
@@ 6 2 -108.977132274819922
|
||
@@ 6 3 -108.749921677509391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.0375 %
|
||
|
||
||T1||/||T2|| : 8.8706
|
||
|
||
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 | | 0.982904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040209 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198741
|
||
|
||
|
||
Printed all double excitations greater than 0.022405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.8876 %
|
||
|
||
||T1||/||T2|| : 9.8248
|
||
|
||
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 | | 0.920926 |
|
||
| 5 2 | 2 1 | 50 | | 0.338263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027520 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6153 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9982 % / 70.3864 %
|
||
|
||
||T1||/||T2|| : 0.4783
|
||
|
||
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 | | 0.143845 |
|
||
| 5 2 | 2 1 | 50 | | -0.093556 |
|
||
| 6 1 | 1 2 | 17 | | 0.375310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.568647 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.302540 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.549266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.086291
|
||
|
||
|
||
Printed all double excitations greater than 0.180427
|
||
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= 0.521207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130360 3.547277
|
||
2 0.297011 8.082089
|
||
3 0.526301 14.321392
|
||
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= 0.526301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130188 3.542602
|
||
2 0.296829 8.077128
|
||
3 0.525991 14.312953
|
||
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= 0.525991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130198 3.542879
|
||
2 0.296840 8.077414
|
||
3 0.526010 14.313454
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.745118990733886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0461 %
|
||
|
||
||T1||/||T2|| : 8.8468
|
||
|
||
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 | | 0.982686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040683 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 0.8837 %
|
||
|
||
||T1||/||T2|| : 9.8484
|
||
|
||
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 | | 0.920076 |
|
||
| 5 2 | 2 1 | 50 | | 0.340331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.027268 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.021237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8157 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4139 % / 68.7704 %
|
||
|
||
||T1||/||T2|| : 0.5127
|
||
|
||
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 | | 0.145446 |
|
||
| 5 2 | 2 1 | 50 | | -0.099329 |
|
||
| 6 1 | 1 2 | 17 | | 0.401467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.555004 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.294394 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.550052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.091248
|
||
|
||
|
||
Printed all double excitations greater than 0.177971
|
||
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= 0.296840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136635 3.718024
|
||
2 0.303745 8.265320
|
||
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= 0.303745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136473 3.713628
|
||
2 0.303570 8.260559
|
||
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= 0.303570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136477 3.713735
|
||
2 0.303574 8.260674
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.967554566704777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 1.0616 %
|
||
|
||
||T1||/||T2|| : 8.8100
|
||
|
||
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 | | 0.982191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 |
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041550 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 0.8740 %
|
||
|
||
||T1||/||T2|| : 9.9066
|
||
|
||
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 | | 0.918054 |
|
||
| 5 2 | 2 1 | 50 | | 0.345106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.026656 |
|
||
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.020814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020087
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139981 3.809069
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139919 3.807378
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.131210191535644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.0667 %
|
||
|
||
||T1||/||T2|| : 8.8031
|
||
|
||
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 | | 0.981927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 |
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041875 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024056 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.022708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.593676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1661186031 4.5203171328
|
||
2 0.3327717727 9.0551805625
|
||
3 0.5236933147 14.2504199953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.105010145795916
|
||
@@ 7 2 -108.938356976126641
|
||
@@ 7 3 -108.747435434145160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5935 %
|
||
|
||
Double Excitation Contribution : 5.4065 %
|
||
|
||
||T1||/||T2|| : 4.1828
|
||
|
||
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 | | 0.965451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064422 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049943 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111640 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063332 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194518
|
||
|
||
Printed all double excitations greater than 0.046504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6202 %
|
||
|
||
Double Excitation Contribution : 4.3798 %
|
||
|
||
||T1||/||T2|| : 4.6725
|
||
|
||
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 | | 0.920113 |
|
||
| 5 3 | 2 1 | 58 | | 0.302438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048388 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.075223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195571
|
||
|
||
Printed all double excitations greater than 0.041856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9859 %
|
||
|
||
Double Excitation Contribution : 65.0141 %
|
||
|
||
||T1||/||T2|| : 0.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.558206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597512 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.238969 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.394112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.118298
|
||
|
||
Printed all double excitations greater than 0.161263
|
||
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= 0.523693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168942 4.597139
|
||
2 0.335893 9.140114
|
||
3 0.527607 14.356921
|
||
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= 0.527607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168795 4.593149
|
||
2 0.335730 9.135675
|
||
3 0.527399 14.351249
|
||
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= 0.527399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168803 4.593352
|
||
2 0.335738 9.135902
|
||
3 0.527411 14.351590
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.743717512739522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5334 %
|
||
|
||
Double Excitation Contribution : 5.4666 %
|
||
|
||
||T1||/||T2|| : 4.1585
|
||
|
||
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 | | 0.965015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064367 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049882 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.113174 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.064404 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.051546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6326 %
|
||
|
||
Double Excitation Contribution : 4.3674 %
|
||
|
||
||T1||/||T2|| : 4.6794
|
||
|
||
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 | | 0.919443 |
|
||
| 5 3 | 2 1 | 58 | | 0.304276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.048109 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.074481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7768 %
|
||
|
||
Double Excitation Contribution : 64.2232 %
|
||
|
||
||T1||/||T2|| : 0.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | -0.564096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.592970 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234892 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.393522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.119627
|
||
|
||
Printed all double excitations greater than 0.160279
|
||
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= 0.335738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174965 4.761044
|
||
2 0.342726 9.326062
|
||
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= 0.342726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174772 4.755792
|
||
2 0.342507 9.320094
|
||
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= 0.342507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174778 4.755949
|
||
2 0.342514 9.320276
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.928614908059146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4200 %
|
||
|
||
Double Excitation Contribution : 5.5800 %
|
||
|
||
||T1||/||T2|| : 4.1135
|
||
|
||
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 | | 0.964137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.064128 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049699 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.116148 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.066398 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194340
|
||
|
||
Printed all double excitations greater than 0.047244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6611 %
|
||
|
||
Double Excitation Contribution : 4.3389 %
|
||
|
||
||T1||/||T2|| : 4.6954
|
||
|
||
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 | | 0.917947 |
|
||
| 5 3 | 2 1 | 58 | | 0.308347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.047431 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.072749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041660
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178910 4.868386
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178819 4.865914
|
||
|
||
Converged root to diff. 0.000091 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.092309699497704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3629 %
|
||
|
||
Double Excitation Contribution : 5.6371 %
|
||
|
||
||T1||/||T2|| : 4.0914
|
||
|
||
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 | | 0.963632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063860 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.049526 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117761 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.067435 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.052644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194281
|
||
|
||
Printed all double excitations greater than 0.047485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.600284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1274671089 3.4685564749
|
||
2 0.2939964741 8.0000510119
|
||
3 0.5212070714 14.1827658719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.143661639956420
|
||
@@ 7 2 -108.977132274819922
|
||
@@ 7 3 -108.749921677509377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.0375 %
|
||
|
||
||T1||/||T2|| : 8.8706
|
||
|
||
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 | | 0.982904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023351 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023322 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023286 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198741
|
||
|
||
|
||
Printed all double excitations greater than 0.022405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.8876 %
|
||
|
||
||T1||/||T2|| : 9.8248
|
||
|
||
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 | | 0.920926 |
|
||
| 5 3 | 2 1 | 58 | | 0.338263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023405 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027520 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.6153 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9982 % / 70.3864 %
|
||
|
||
||T1||/||T2|| : 0.4783
|
||
|
||
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 | | 0.143845 |
|
||
| 5 3 | 2 1 | 58 | | -0.093556 |
|
||
| 7 1 | 1 2 | 17 | | 0.375310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.568647 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.302540 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.549266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.086291
|
||
|
||
|
||
Printed all double excitations greater than 0.180427
|
||
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= 0.521207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130360 3.547277
|
||
2 0.297011 8.082089
|
||
3 0.526301 14.321392
|
||
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= 0.526301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130188 3.542602
|
||
2 0.296829 8.077128
|
||
3 0.525991 14.312953
|
||
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= 0.525991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130198 3.542879
|
||
2 0.296840 8.077414
|
||
3 0.526010 14.313454
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.745118990733886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 1.0461 %
|
||
|
||
||T1||/||T2|| : 8.8468
|
||
|
||
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 | | 0.982686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023123 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023335 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023500 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 0.8837 %
|
||
|
||
||T1||/||T2|| : 9.8484
|
||
|
||
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 | | 0.920076 |
|
||
| 5 3 | 2 1 | 58 | | 0.340331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.023221 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.027268 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.021237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8157 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4139 % / 68.7704 %
|
||
|
||
||T1||/||T2|| : 0.5127
|
||
|
||
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 | | 0.145446 |
|
||
| 5 3 | 2 1 | 58 | | -0.099329 |
|
||
| 7 1 | 1 2 | 17 | | 0.401467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.555004 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.294394 |
|
||
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.550052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.091248
|
||
|
||
|
||
Printed all double excitations greater than 0.177971
|
||
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= 0.296840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136635 3.718024
|
||
2 0.303745 8.265320
|
||
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= 0.303745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136473 3.713628
|
||
2 0.303570 8.260559
|
||
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= 0.303570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136477 3.713735
|
||
2 0.303574 8.260674
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.967554566704763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 1.0616 %
|
||
|
||
||T1||/||T2|| : 8.8100
|
||
|
||
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 | | 0.982191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.022557 |
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023333 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023905 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1347 % / 0.8740 %
|
||
|
||
||T1||/||T2|| : 9.9066
|
||
|
||
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 | | 0.918054 |
|
||
| 5 3 | 2 1 | 58 | | 0.345106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.022758 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.026656 |
|
||
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.020814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020087
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139981 3.809069
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139919 3.807378
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.131210191535644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 1.0667 %
|
||
|
||
||T1||/||T2|| : 8.8031
|
||
|
||
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 | | 0.981927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.023312 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024056 |
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.022708 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.697900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1129249254 3.0728435318
|
||
2 0.1354099154 3.6846912345
|
||
3 0.6529809319 17.7685150184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.158203823481244
|
||
@@ 8 2 -109.135718833449062
|
||
@@ 8 3 -108.618147817024095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6119 %
|
||
|
||
Double Excitation Contribution : 2.3881 %
|
||
|
||
||T1||/||T2|| : 6.3932
|
||
|
||
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 | | 0.694792 |
|
||
| 7 2 | 1 1 | 25 | | -0.694792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008431 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008431 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006529 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009229 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007469 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007425 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006529 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009229 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007469 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007425 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010682 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007096 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009451 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007057 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011197 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007077 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006276 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018222 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008182 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008772 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010957 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.014280 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.013973 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009719 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010957 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012203 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011197 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007077 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006276 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.014280 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013973 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.009719 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010957 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018222 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008182 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008772 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010957 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012203 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009451 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007057 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010682 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007096 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007233 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021751 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012988 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021751 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012988 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006295 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007569 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006297 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013038 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007639 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007639 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007932 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007932 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022359 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022359 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013108 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013108 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007267 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006856 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007233 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021751 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012988 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021751 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012988 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007639 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006295 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007569 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006297 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013038 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007639 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022359 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007932 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007932 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013108 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013108 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022359 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007267 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006856 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011197 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007077 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010957 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013362 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008698 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014593 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008201 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006276 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014767 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009437 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012203 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007109 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006342 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009916 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010957 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007351 |
|
||
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | -0.006184 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006834 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006410 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011197 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007077 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009916 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010957 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006276 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014767 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009437 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012203 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010957 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007109 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014593 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007351 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006342 |
|
||
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | 0.006184 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013362 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008698 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008201 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006834 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
Printed all double excitations greater than 0.006181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2384 %
|
||
|
||
Double Excitation Contribution : 3.7616 %
|
||
|
||
||T1||/||T2|| : 5.0581
|
||
|
||
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 | | 0.690785 |
|
||
| 7 2 | 1 1 | 25 | | 0.690785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043231 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.070020 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043231 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.070020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196202
|
||
|
||
Printed all double excitations greater than 0.038790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9366 %
|
||
|
||
Double Excitation Contribution : 23.0634 %
|
||
|
||
||T1||/||T2|| : 1.8264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.614020 |
|
||
| 7 2 | 2 1 | 26 | | 0.614022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141557 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122725 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122725 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141556 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.186129 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107966 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107966 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.186129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.175427
|
||
|
||
Printed all double excitations greater than 0.096049
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117161 3.188120
|
||
2 0.139357 3.792093
|
||
3 0.654916 17.821161
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654916
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116991 3.183481
|
||
2 0.139197 3.787746
|
||
3 0.654840 17.819113
|
||
|
||
Converged root to diff. 0.000075 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.616288383834359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5802 %
|
||
|
||
Double Excitation Contribution : 2.4198 %
|
||
|
||
||T1||/||T2|| : 6.3503
|
||
|
||
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 | | 0.694570 |
|
||
| 7 2 | 1 1 | 25 | | -0.694570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008542 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008542 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006559 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009306 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007528 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007494 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006559 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009306 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007528 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007494 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010811 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007139 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009534 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007093 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011208 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007082 |
|
||
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006284 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019252 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.008868 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.009287 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010927 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015093 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.014587 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010174 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010927 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012214 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007702 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011208 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007082 |
|
||
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006284 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015093 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.014587 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010174 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010927 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019252 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.008868 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.009287 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010927 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012214 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007702 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009534 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007093 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010811 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007139 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007241 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021769 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012999 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021769 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012999 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006305 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007527 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | 0.006298 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013059 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007657 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007657 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007999 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007999 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022374 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022374 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013118 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013118 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007276 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006868 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007241 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021769 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012999 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021769 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012999 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007657 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006305 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007527 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | -0.006298 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013059 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007657 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022374 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007999 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007999 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013118 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013118 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022374 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007276 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006868 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011208 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007082 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010927 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013395 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008695 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014672 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008215 |
|
||
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006284 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008742 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.014340 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009217 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012214 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007702 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007088 |
|
||
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | 0.006356 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010548 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010927 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007350 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006858 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006407 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011208 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007082 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010548 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010927 |
|
||
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006284 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.014340 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009217 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012214 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010927 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007702 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007088 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014672 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008742 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007350 |
|
||
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | -0.006356 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013395 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008695 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008215 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006858 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | 0.006407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
Printed all double excitations greater than 0.006222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1989 %
|
||
|
||
Double Excitation Contribution : 3.8011 %
|
||
|
||
||T1||/||T2|| : 5.0307
|
||
|
||
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 | | 0.690543 |
|
||
| 7 2 | 1 1 | 25 | | 0.690543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.043202 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069862 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.043202 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1592 %
|
||
|
||
Double Excitation Contribution : 22.8408 %
|
||
|
||
||T1||/||T2|| : 1.8380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 42 | | 0.614801 |
|
||
| 7 2 | 2 1 | 26 | | 0.614802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.141643 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.122304 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.122304 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.141643 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.185225 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.106860 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.106860 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.185225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.175681
|
||
|
||
Printed all double excitations greater than 0.095584
|
||
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= 0.139197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146322 3.981631
|
||
2 0.167111 4.547319
|
||
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= 0.167111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145280 3.953257
|
||
2 0.166101 4.519843
|
||
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= 0.166101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145316 3.954254
|
||
2 0.166137 4.520810
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.104992037496771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3108 %
|
||
|
||
Double Excitation Contribution : 2.6892 %
|
||
|
||
||T1||/||T2|| : 6.0155
|
||
|
||
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 | | 0.692772 |
|
||
| 7 2 | 1 1 | 25 | | -0.692772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006638 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009337 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006638 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009337 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006829 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009915 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007996 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008002 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006829 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009915 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007996 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008002 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011659 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007433 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010059 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007326 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011247 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025996 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013276 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012663 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010748 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020376 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018514 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013141 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010748 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007700 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011247 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020376 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018514 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013141 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010748 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025996 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013276 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012663 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010748 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007700 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010059 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007326 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011659 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007433 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007293 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021823 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013056 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021823 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013056 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013178 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007745 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007745 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008403 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008403 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022411 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022411 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013167 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013167 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007328 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006936 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007293 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021823 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013056 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021823 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013056 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007745 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007202 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013178 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007745 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022411 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008403 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008403 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013167 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013167 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022411 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007328 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006936 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011247 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009978 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009408 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010748 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008632 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015098 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008292 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008739 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011277 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007579 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007700 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006905 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014646 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010748 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007305 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011247 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014646 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010748 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011277 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007579 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009978 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009408 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010748 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007700 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006905 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015098 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008739 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007305 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008632 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008292 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.006559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8914 %
|
||
|
||
Double Excitation Contribution : 4.1086 %
|
||
|
||
||T1||/||T2|| : 4.8311
|
||
|
||
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 | | 0.688630 |
|
||
| 7 2 | 1 1 | 25 | | 0.688630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.042502 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068168 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.042502 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195848
|
||
|
||
Printed all double excitations greater than 0.040539
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146097 3.975513
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146068 3.974702
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.125061144221647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3024 %
|
||
|
||
Double Excitation Contribution : 2.6976 %
|
||
|
||
||T1||/||T2|| : 6.0059
|
||
|
||
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 | | 0.692718 |
|
||
| 7 2 | 1 1 | 25 | | -0.692718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.006672 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009358 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.006672 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009358 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006838 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.009933 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.008009 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008016 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006838 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.009933 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.008009 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008016 |
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011679 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007441 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010071 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007332 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011246 |
|
||
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007100 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026165 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013390 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012751 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010744 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020511 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018614 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013219 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010744 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012245 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007699 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011246 |
|
||
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007100 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020511 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018614 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013219 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010744 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026165 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013390 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012751 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010744 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012245 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007699 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010071 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007332 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011679 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007441 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007295 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021822 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013057 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021822 |
|
||
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.013057 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007192 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.013180 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007746 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007746 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008412 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008412 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022409 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022409 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013168 |
|
||
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013168 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007331 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006937 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007295 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021822 |
|
||
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.013057 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021822 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013057 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007746 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007192 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.013180 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007746 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022409 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008412 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008412 |
|
||
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013168 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013168 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022409 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007331 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006937 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011246 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.007100 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010169 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009530 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010744 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013498 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008629 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015105 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008294 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008738 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.011193 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.007531 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012245 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.007699 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006900 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.014754 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010744 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007302 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | 0.006954 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011246 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.007100 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.014754 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010744 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.011193 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.007531 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012245 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010169 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009530 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010744 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.007699 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006900 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015105 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008738 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007302 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013498 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008629 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008294 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | -0.006954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197284
|
||
|
||
Printed all double excitations greater than 0.006570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.699438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0836598241 2.2764996169
|
||
2 0.1131679269 3.0794559404
|
||
3 0.6072162956 16.5231959176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.187468924760807
|
||
@@ 8 2 -109.157960821928185
|
||
@@ 8 3 -108.663912453293378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.5498 %
|
||
|
||
||T1||/||T2|| : 12.2312
|
||
|
||
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 | | 0.698631 |
|
||
| 7 2 | 1 1 | 25 | | 0.698631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004250 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005073 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004250 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005073 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003705 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005796 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004377 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004432 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003705 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005796 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004377 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004432 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005589 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003810 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003650 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.003667 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011570 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006189 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005872 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006360 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011570 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006189 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003883 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005872 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.003650 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.003667 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005589 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003810 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003658 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011398 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006680 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005474 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004069 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003402 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003634 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003707 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006660 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003728 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004133 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003480 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006039 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014475 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003729 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004319 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005195 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004095 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004736 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005280 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003446 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011352 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006571 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003760 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003311 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003658 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005474 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004069 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011398 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006680 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003728 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003402 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003634 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003707 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006660 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004133 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003480 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011352 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005195 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004319 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004095 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003446 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006571 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006039 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014475 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003729 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004736 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005280 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003760 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003311 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005571 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005745 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003675 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005739 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003957 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007195 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004243 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005522 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004329 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006298 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003616 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006357 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003780 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003562 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003292 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005571 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005745 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003675 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006357 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005522 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004329 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006298 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006360 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003883 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005739 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003616 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007195 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003780 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003957 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004243 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003562 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.003259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 1.0077 %
|
||
|
||
||T1||/||T2|| : 9.3169
|
||
|
||
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 | | -0.698607 |
|
||
| 7 2 | 1 1 | 25 | | 0.698607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023258 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035824 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023258 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
|
||
Printed all double excitations greater than 0.021344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7992 % / 96.4320 %
|
||
|
||
||T1||/||T2|| : 0.1687
|
||
|
||
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 | | 0.039290 |
|
||
| 6 3 | 2 1 | 42 | | -0.056219 |
|
||
| 7 2 | 2 1 | 26 | | -0.056219 |
|
||
| 8 1 | 1 3 | 17 | | -0.128525 |
|
||
| 8 1 | 2 3 | 18 | | 0.043684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672981 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
|
||
Printed all single excitations greater than 0.033279
|
||
|
||
|
||
Printed all double excitations greater than 0.197212
|
||
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= 0.607216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.089115 2.424930
|
||
2 0.118859 3.234330
|
||
3 0.612571 16.668895
|
||
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= 0.612571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088835 2.417334
|
||
2 0.118565 3.226306
|
||
3 0.612274 16.660822
|
||
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= 0.612274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.088851 2.417751
|
||
2 0.118581 3.226741
|
||
3 0.612290 16.661257
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.658838808754027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.5554 %
|
||
|
||
||T1||/||T2|| : 12.1979
|
||
|
||
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 | | 0.698422 |
|
||
| 7 2 | 1 1 | 25 | | 0.698422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004368 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005149 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004368 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005149 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003740 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005858 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004423 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004479 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003740 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005858 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004423 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004479 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005622 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003822 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004122 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004012 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011970 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006489 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006094 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006103 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011970 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004132 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006489 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003790 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006094 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004122 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004012 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005622 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003822 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003663 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011389 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006684 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005479 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004075 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003405 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003602 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003712 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006672 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003726 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004149 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003481 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003495 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005682 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014477 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003736 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004342 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005257 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004131 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003520 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004517 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005276 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011340 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006572 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003767 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003319 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003663 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005479 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004075 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011389 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006684 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003726 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003405 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003602 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003712 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006672 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004149 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003481 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003495 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011340 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005257 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004342 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004131 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003520 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006572 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005682 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014477 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003736 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004517 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005276 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003767 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003319 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005572 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005747 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003678 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005728 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003960 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007191 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004250 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004293 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005222 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004175 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006297 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003876 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003596 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005844 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003770 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003563 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | -0.003285 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005572 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005747 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003678 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005844 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005222 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004175 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006297 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006103 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004132 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003790 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005728 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003876 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003596 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007191 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004293 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003770 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003960 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004250 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003563 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 1.0106 %
|
||
|
||
||T1||/||T2|| : 9.3125
|
||
|
||
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 | | -0.698421 |
|
||
| 7 2 | 1 1 | 25 | | 0.698421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023005 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035571 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023005 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7943 % / 96.3126 %
|
||
|
||
||T1||/||T2|| : 0.1726
|
||
|
||
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 | | 0.040357 |
|
||
| 6 3 | 2 1 | 42 | | -0.059061 |
|
||
| 7 2 | 2 1 | 26 | | -0.059061 |
|
||
| 8 1 | 1 3 | 17 | | -0.130304 |
|
||
| 8 1 | 2 3 | 18 | | 0.043900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672216 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.034018
|
||
|
||
|
||
Printed all double excitations greater than 0.197086
|
||
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= 0.118581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106366 2.894370
|
||
2 0.137411 3.739147
|
||
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= 0.137411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105918 2.882165
|
||
2 0.136911 3.725535
|
||
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= 0.136911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105929 2.882485
|
||
2 0.136924 3.725881
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.134205133219098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1060 % / 0.5740 %
|
||
|
||
||T1||/||T2|| : 12.0859
|
||
|
||
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 | | 0.697675 |
|
||
| 7 2 | 1 1 | 25 | | 0.697675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004761 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005394 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004761 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005394 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003881 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006075 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004581 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004636 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003308 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003881 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003308 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006075 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004581 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004636 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005691 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005559 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005053 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003781 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013117 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007373 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006757 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005237 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013117 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003812 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007373 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003438 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006757 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005559 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005053 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003781 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005691 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003679 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011310 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004089 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003400 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003480 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006699 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004172 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003440 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003538 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004466 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014379 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003731 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004420 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005450 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003746 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005244 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003450 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011252 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006563 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003783 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003679 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004089 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011310 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003400 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003480 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006699 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004172 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003440 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003538 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011252 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005450 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004420 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003450 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006563 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004466 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014379 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003731 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003746 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005244 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003783 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005553 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005731 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004300 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003741 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007111 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004211 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004210 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003631 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006271 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003509 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004224 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004045 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003715 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003531 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005553 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005731 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004224 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004045 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004210 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003631 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006271 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005237 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004300 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003812 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003741 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003438 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003509 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007111 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004211 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003715 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.003298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 1.0145 %
|
||
|
||
||T1||/||T2|| : 9.3210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.697774 |
|
||
| 7 2 | 1 1 | 25 | | 0.697774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021921 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034424 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021921 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021335
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106664 2.902488
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106648 2.902036
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.164480901486485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1058 % / 0.5747 %
|
||
|
||
||T1||/||T2|| : 12.0810
|
||
|
||
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 | | 0.697643 |
|
||
| 7 2 | 1 1 | 25 | | 0.697643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004777 |
|
||
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005408 |
|
||
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004777 |
|
||
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005408 |
|
||
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003888 |
|
||
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 |
|
||
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004591 |
|
||
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004643 |
|
||
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003313 |
|
||
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003888 |
|
||
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003313 |
|
||
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 |
|
||
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004591 |
|
||
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004643 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005690 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003848 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005612 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005099 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003811 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013157 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007411 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006784 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005207 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013157 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003804 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007411 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003420 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006784 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005612 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005099 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003811 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005690 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003848 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003680 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011306 |
|
||
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006685 |
|
||
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005482 |
|
||
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004090 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003399 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003478 |
|
||
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003719 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006700 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003700 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004170 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003437 |
|
||
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003540 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004419 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014369 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003728 |
|
||
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.004426 |
|
||
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005460 |
|
||
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004222 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003527 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003718 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005243 |
|
||
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003449 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011249 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006562 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003784 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003335 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003680 |
|
||
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005482 |
|
||
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004090 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011306 |
|
||
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006685 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003700 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003399 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003478 |
|
||
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003719 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006700 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004170 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003437 |
|
||
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003540 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011249 |
|
||
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005460 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004426 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004222 |
|
||
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003449 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003527 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006562 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004419 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014369 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003728 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003718 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005243 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003784 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003335 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005551 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005729 |
|
||
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003680 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004359 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003783 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005699 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003920 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007102 |
|
||
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004262 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004207 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004173 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003610 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006269 |
|
||
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | 0.003870 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003505 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004161 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004088 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003713 |
|
||
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | 0.003527 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005551 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005729 |
|
||
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003680 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004161 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004088 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004173 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003610 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006269 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005207 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004359 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003804 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003783 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003420 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005699 |
|
||
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | -0.003870 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003505 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007102 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004207 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003713 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003920 |
|
||
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004262 |
|
||
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | 0.003527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.003300
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total MP2 energy: -109.3186418916
|
||
Total CC2 energy: -109.3662164487
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5408340 | 14.71684 | 118699.340 | 91.95 |
|
||
| ^1Ag | 2 | 0.6157933 | 16.75659 | 135151.014 | 84.52 |
|
||
| ^1Ag | 3 | 0.6350472 | 17.28051 | 139376.758 | 88.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5202463 | 14.15662 | 114180.856 | 96.97 |
|
||
| ^3Ag | 2 | 0.5731770 | 15.59694 | 125797.803 | 95.75 |
|
||
| ^3Ag | 3 | 0.6276104 | 17.07815 | 137744.565 | 96.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 |
|
||
| ^1B3u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 |
|
||
| ^1B3u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 |
|
||
| ^3B3u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 |
|
||
| ^3B3u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4491538 | 12.22210 | 98577.869 | 79.14 |
|
||
| ^1B2u | 2 | 0.5730477 | 15.59342 | 125769.425 | 95.25 |
|
||
| ^1B2u | 3 | 0.6279795 | 17.08819 | 137825.573 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3908208 | 10.63478 | 85775.259 | 95.35 |
|
||
| ^3B2u | 2 | 0.5560172 | 15.13000 | 122031.666 | 98.52 |
|
||
| ^3B2u | 3 | 0.6180358 | 16.81761 | 135643.188 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6350472 | 17.28051 | 139376.758 | 83.22 |
|
||
| ^1B1g | 2 | 0.6424038 | 17.48070 | 140991.328 | 84.61 |
|
||
| ^1B1g | 3 | 0.8810722 | 23.97519 | 193372.991 | 18.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6351947 | 17.28453 | 139409.121 | 95.89 |
|
||
| ^3B1g | 2 | 0.6418709 | 17.46620 | 140874.389 | 95.08 |
|
||
| ^3B1g | 3 | 0.8811738 | 23.97796 | 193395.289 | 44.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2722709 | 7.40887 | 59756.562 | 96.78 |
|
||
| ^1B1u | 2 | 0.3523161 | 9.58701 | 77324.435 | 95.81 |
|
||
| ^1B1u | 3 | 0.5006750 | 13.62406 | 109885.459 | 93.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1550316 | 4.21863 | 34025.510 | 99.28 |
|
||
| ^3B1u | 2 | 0.2012892 | 5.47736 | 44177.870 | 99.24 |
|
||
| ^3B1u | 3 | 0.3668299 | 9.98195 | 80509.851 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 |
|
||
| ^1B2g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 |
|
||
| ^1B2g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 |
|
||
| ^3B2g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 |
|
||
| ^3B2g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2359364 | 6.42016 | 51782.063 | 93.60 |
|
||
| ^1B3g | 2 | 0.4436162 | 12.07141 | 97362.507 | 97.08 |
|
||
| ^1B3g | 3 | 0.6477735 | 17.62681 | 142169.846 | 92.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2019272 | 5.49472 | 44317.904 | 98.23 |
|
||
| ^3B3g | 2 | 0.4004489 | 10.89677 | 87888.384 | 99.19 |
|
||
| ^3B3g | 3 | 0.6410161 | 17.44293 | 140686.760 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2427767 | 6.60629 | 53283.316 | 97.31 |
|
||
| ^1Au | 2 | 0.2722710 | 7.40887 | 59756.583 | 96.78 |
|
||
| ^1Au | 3 | 0.7513311 | 20.44476 | 164898.120 | 93.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2012875 | 5.47731 | 44177.497 | 99.24 |
|
||
| ^3Au | 2 | 0.2399480 | 6.52932 | 52662.502 | 99.00 |
|
||
| ^3Au | 3 | 0.7483909 | 20.36475 | 164252.823 | 98.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8253824586
|
||
2 ^1Ag -108.7504231117
|
||
3 ^1Ag -108.7311692062
|
||
1 ^3Ag -108.8459701838
|
||
2 ^3Ag -108.7930394789
|
||
3 ^3Ag -108.7386060272
|
||
1 ^1B3u -108.9170626270
|
||
2 ^1B3u -108.7931687763
|
||
3 ^1B3u -108.7382369267
|
||
1 ^3B3u -108.9753956088
|
||
2 ^3B3u -108.8101992614
|
||
3 ^3B3u -108.7481806039
|
||
1 ^1B2u -108.9170626270
|
||
2 ^1B2u -108.7931687763
|
||
3 ^1B2u -108.7382369267
|
||
1 ^3B2u -108.9753956088
|
||
2 ^3B2u -108.8101992614
|
||
3 ^3B2u -108.7481806039
|
||
1 ^1B1g -108.7311692078
|
||
2 ^1B1g -108.7238126867
|
||
3 ^1B1g -108.4851442661
|
||
1 ^3B1g -108.7310217492
|
||
2 ^3B1g -108.7243454990
|
||
3 ^3B1g -108.4850426657
|
||
1 ^1B1u -109.0939455168
|
||
2 ^1B1u -109.0139003963
|
||
3 ^1B1u -108.8655414555
|
||
1 ^3B1u -109.2111848175
|
||
2 ^3B1u -109.1649272605
|
||
3 ^3B1u -108.9993865740
|
||
1 ^1B2g -109.1302800056
|
||
2 ^1B2g -108.9226002233
|
||
3 ^1B2g -108.7184429601
|
||
1 ^3B2g -109.1642892206
|
||
2 ^3B2g -108.9657675039
|
||
3 ^3B2g -108.7252003976
|
||
1 ^1B3g -109.1302800056
|
||
2 ^1B3g -108.9226002233
|
||
3 ^1B3g -108.7184429601
|
||
1 ^3B3g -109.1642892206
|
||
2 ^3B3g -108.9657675039
|
||
3 ^3B3g -108.7252003976
|
||
1 ^1Au -109.1234397953
|
||
2 ^1Au -109.0939454213
|
||
3 ^1Au -108.6148853260
|
||
1 ^3Au -109.1649289587
|
||
2 ^3Au -109.1262684324
|
||
3 ^3Au -108.6178255141
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total RSTAR energy: -109.3662164487
|
||
Total CCSD energy: -109.2138289881
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2928719 | 7.96945 | 64277.957 | 1.28 |
|
||
| ^1Ag | 2 | 0.4246446 | 11.55517 | 93198.715 | 11.96 |
|
||
| ^1Ag | 3 | 0.4319711 | 11.75453 | 94806.699 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4805853 | 13.07739 | 105476.279 | 15.52 |
|
||
| ^3Ag | 2 | 0.5213804 | 14.18748 | 114429.777 | 38.97 |
|
||
| ^3Ag | 3 | 0.5259203 | 14.31102 | 115426.166 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 |
|
||
| ^1B3u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 |
|
||
| ^1B3u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 |
|
||
| ^3B3u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 |
|
||
| ^3B3u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3784685 | 10.29865 | 83064.244 | 30.43 |
|
||
| ^1B2u | 2 | 0.4808376 | 13.08426 | 105531.659 | 27.38 |
|
||
| ^1B2u | 3 | 0.5056871 | 13.76045 | 110985.487 | 43.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3613957 | 9.83408 | 79317.196 | 9.42 |
|
||
| ^3B2u | 2 | 0.3696168 | 10.05778 | 81121.504 | 83.98 |
|
||
| ^3B2u | 3 | 0.4295927 | 11.68981 | 94284.700 | 43.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3537113 | 9.62498 | 77630.665 | 0.03 |
|
||
| ^1B1g | 2 | 0.4246444 | 11.55516 | 93198.677 | 6.88 |
|
||
| ^1B1g | 3 | 0.4319709 | 11.75453 | 94806.659 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2917466 | 7.93883 | 64030.972 | 0.30 |
|
||
| ^3B1g | 2 | 0.3514267 | 9.56281 | 77129.256 | 1.22 |
|
||
| ^3B1g | 3 | 0.4476026 | 12.17989 | 98237.407 | 16.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1879301 | 5.11384 | 41245.891 | 95.07 |
|
||
| ^1B1u | 2 | 0.3043876 | 8.28281 | 66805.367 | 95.38 |
|
||
| ^1B1u | 3 | 0.5406369 | 14.71148 | 118656.088 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0448855 | 1.22140 | 9851.233 | 99.41 |
|
||
| ^3B1u | 2 | 0.1117654 | 3.04129 | 24529.671 | 99.29 |
|
||
| ^3B1u | 3 | 0.3166665 | 8.61693 | 69500.271 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 |
|
||
| ^1B2g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 |
|
||
| ^1B2g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 |
|
||
| ^3B2g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 |
|
||
| ^3B2g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1902521 | 5.17702 | 41755.520 | 94.63 |
|
||
| ^1B3g | 2 | 0.3642416 | 9.91152 | 79941.780 | 95.98 |
|
||
| ^1B3g | 3 | 0.5936765 | 16.15476 | 130296.928 | 63.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1468968 | 3.99726 | 32240.115 | 98.80 |
|
||
| ^3B3g | 2 | 0.3176350 | 8.64329 | 69712.826 | 99.07 |
|
||
| ^3B3g | 3 | 0.6002841 | 16.33456 | 131747.140 | 94.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1648985 | 4.48712 | 36191.037 | 96.60 |
|
||
| ^1Au | 2 | 0.1879304 | 5.11385 | 41245.949 | 95.07 |
|
||
| ^1Au | 3 | 0.6978997 | 18.99082 | 153171.274 | 85.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1117650 | 3.04128 | 24529.584 | 99.29 |
|
||
| ^3Au | 2 | 0.1507927 | 4.10328 | 33095.162 | 98.87 |
|
||
| ^3Au | 3 | 0.6994381 | 19.03268 | 153508.915 | 96.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9209570638
|
||
2 ^1Ag -108.7891843934
|
||
3 ^1Ag -108.7818578773
|
||
1 ^3Ag -108.7332436949
|
||
2 ^3Ag -108.6924485576
|
||
3 ^3Ag -108.6879086755
|
||
1 ^1B3u -108.8353604417
|
||
2 ^1B3u -108.7329913676
|
||
3 ^1B3u -108.7081418955
|
||
1 ^3B3u -108.8524332467
|
||
2 ^3B3u -108.8442122142
|
||
3 ^3B3u -108.7842362816
|
||
1 ^1B2u -108.8353604417
|
||
2 ^1B2u -108.7329913676
|
||
3 ^1B2u -108.7081418955
|
||
1 ^3B2u -108.8524332467
|
||
2 ^3B2u -108.8442122142
|
||
3 ^3B2u -108.7842362816
|
||
1 ^1B1g -108.8601176497
|
||
2 ^1B1g -108.7891845687
|
||
3 ^1B1g -108.7818580607
|
||
1 ^3B1g -108.9220824111
|
||
2 ^3B1g -108.8624022385
|
||
3 ^3B1g -108.7662264224
|
||
1 ^1B1u -109.0258988769
|
||
2 ^1B1u -108.9094413387
|
||
3 ^1B1u -108.6731920686
|
||
1 ^3B1u -109.1689434675
|
||
2 ^3B1u -109.1020635836
|
||
3 ^3B1u -108.8971624503
|
||
1 ^1B2g -109.0235768400
|
||
2 ^1B2g -108.8495874361
|
||
3 ^1B2g -108.6201524977
|
||
1 ^3B2g -109.0669322129
|
||
2 ^3B2g -108.8961939787
|
||
3 ^3B2g -108.6135448427
|
||
1 ^1B3g -109.0235768400
|
||
2 ^1B3g -108.8495874361
|
||
3 ^1B3g -108.6201524977
|
||
1 ^3B3g -109.0669322129
|
||
2 ^3B3g -108.8961939787
|
||
3 ^3B3g -108.6135448427
|
||
1 ^1Au -109.0489304871
|
||
2 ^1Au -109.0258986143
|
||
3 ^1Au -108.5159293044
|
||
1 ^3Au -109.1020639809
|
||
2 ^3Au -109.0630363346
|
||
3 ^3Au -108.5143909001
|
||
|
||
|
||
Total SCF energy: -108.6393106390
|
||
Total RSTAR energy: -109.2138289881
|
||
Total CC3 energy: -109.2711287489
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2192297 | 5.96554 | 48115.362 | 0.91 |
|
||
| ^1Ag | 2 | 0.3441519 | 9.36485 | 75532.604 | 1.04 |
|
||
| ^1Ag | 3 | 0.3540751 | 9.63487 | 77710.495 | 3.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3861071 | 10.50651 | 84740.709 | 3.35 |
|
||
| ^3Ag | 2 | 0.4241551 | 11.54185 | 93091.283 | 9.05 |
|
||
| ^3Ag | 3 | 0.5012104 | 13.63863 | 110002.970 | 97.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 |
|
||
| ^1B3u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 |
|
||
| ^1B3u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 |
|
||
| ^3B3u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 |
|
||
| ^3B3u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2948396 | 8.02299 | 64709.804 | 10.60 |
|
||
| ^1B2u | 2 | 0.3903730 | 10.62259 | 85676.964 | 2.38 |
|
||
| ^1B2u | 3 | 0.4600112 | 12.51754 | 100960.777 | 47.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2673704 | 7.27552 | 58681.016 | 2.83 |
|
||
| ^3B2u | 2 | 0.3025940 | 8.23400 | 66411.699 | 27.35 |
|
||
| ^3B2u | 3 | 0.3640289 | 9.90573 | 79895.114 | 14.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2872099 | 7.81538 | 63035.280 | 0.03 |
|
||
| ^1B1g | 2 | 0.3441512 | 9.36483 | 75532.451 | 0.55 |
|
||
| ^1B1g | 3 | 0.3540714 | 9.63477 | 77709.699 | 2.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2220503 | 6.04229 | 48734.397 | 0.27 |
|
||
| ^3B1g | 2 | 0.2732369 | 7.43515 | 59968.565 | 0.84 |
|
||
| ^3B1g | 3 | 0.3687627 | 10.03454 | 80934.054 | 4.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1661380 | 4.52085 | 36463.087 | 95.89 |
|
||
| ^1B1u | 2 | 0.2309621 | 6.28480 | 50690.331 | 96.27 |
|
||
| ^1B1u | 3 | 0.4564294 | 12.42008 | 100174.684 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0533531 | 1.45181 | 11709.658 | 99.34 |
|
||
| ^3B1u | 2 | 0.1066490 | 2.90207 | 23406.754 | 99.32 |
|
||
| ^3B1u | 3 | 0.3085642 | 8.39646 | 67722.005 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 |
|
||
| ^1B2g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 |
|
||
| ^1B2g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 |
|
||
| ^3B2g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 |
|
||
| ^3B2g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1788190 | 4.86591 | 39246.245 | 94.36 |
|
||
| ^1B3g | 2 | 0.3425138 | 9.32028 | 75173.098 | 95.66 |
|
||
| ^1B3g | 3 | 0.5274112 | 14.35159 | 115753.386 | 35.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1399186 | 3.80738 | 30708.574 | 98.73 |
|
||
| ^3B3g | 2 | 0.3035742 | 8.26067 | 66626.831 | 98.99 |
|
||
| ^3B3g | 3 | 0.5260098 | 14.31345 | 115445.797 | 20.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1460676 | 3.97470 | 32058.133 | 97.30 |
|
||
| ^1Au | 2 | 0.1661367 | 4.52081 | 36462.793 | 95.89 |
|
||
| ^1Au | 3 | 0.6548404 | 17.81911 | 143720.846 | 77.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1066478 | 2.90204 | 23406.497 | 99.32 |
|
||
| ^3Au | 2 | 0.1369236 | 3.72588 | 30051.260 | 98.86 |
|
||
| ^3Au | 3 | 0.6122899 | 16.66126 | 134382.108 | 2.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -109.0518990279
|
||
2 ^1Ag -108.9269768777
|
||
3 ^1Ag -108.9170536785
|
||
1 ^3Ag -108.8850216648
|
||
2 ^3Ag -108.8469736491
|
||
3 ^3Ag -108.7699183357
|
||
1 ^1B3u -108.9762891835
|
||
2 ^1B3u -108.8807557728
|
||
3 ^1B3u -108.8111175971
|
||
1 ^3B3u -109.0037583655
|
||
2 ^3B3u -108.9685347826
|
||
3 ^3B3u -108.9070998205
|
||
1 ^1B2u -108.9762891835
|
||
2 ^1B2u -108.8807557728
|
||
3 ^1B2u -108.8111175971
|
||
1 ^3B2u -109.0037583655
|
||
2 ^3B2u -108.9685347826
|
||
3 ^3B2u -108.9070998205
|
||
1 ^1B1g -108.9839188756
|
||
2 ^1B1g -108.9269775753
|
||
3 ^1B1g -108.9170573033
|
||
1 ^3B1g -109.0490784940
|
||
2 ^3B1g -108.9978918573
|
||
3 ^3B1g -108.9023660626
|
||
1 ^1B1u -109.1049906995
|
||
2 ^1B1u -109.0401666044
|
||
3 ^1B1u -108.8146992999
|
||
1 ^3B1u -109.2177756215
|
||
2 ^3B1u -109.1644797298
|
||
3 ^3B1u -108.9625645858
|
||
1 ^1B2g -109.0923096995
|
||
2 ^1B2g -108.9286149081
|
||
3 ^1B2g -108.7437175127
|
||
1 ^3B2g -109.1312101915
|
||
2 ^3B2g -108.9675545667
|
||
3 ^3B2g -108.7451189907
|
||
1 ^1B3g -109.0923096995
|
||
2 ^1B3g -108.9286149081
|
||
3 ^1B3g -108.7437175127
|
||
1 ^3B3g -109.1312101915
|
||
2 ^3B3g -108.9675545667
|
||
3 ^3B3g -108.7451189907
|
||
1 ^1Au -109.1250611442
|
||
2 ^1Au -109.1049920375
|
||
3 ^1Au -108.6162883838
|
||
1 ^3Au -109.1644809015
|
||
2 ^3Au -109.1342051332
|
||
3 ^3Au -108.6588388088
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 147048.928 36861.807
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 06:20:47 2020
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 40 hours 50 minutes 52 seconds
|
||
Total wall time used in DALTON: 10 hours 14 minutes 23 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 06:20:47 2020
|
||
Host name : nazare090.cluster
|