20250 lines
1004 KiB
Plaintext
20250 lines
1004 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Fri Jan 24 07:44:31 2020
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Host name : nazare116
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.90000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
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||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.352441 0.000000 1.000000 0.000000
|
||
IC 6.352441 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 79556.66 MHz ( 2.653724 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 27.222222222222 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.87 seconds
|
||
Total CPU time used in HERMIT: 4.25 seconds
|
||
Total wall time used in HERMIT: 1.12 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.739570 -1.408941 -0.438186
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.712937 -0.799365 -0.178601
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.338930
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.338930
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:33 2020
|
||
Host name : nazare116
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.26 seconds
|
||
WALL time used in FORMSUP is 0.26 seconds
|
||
@ 1 -108.444564937 3.85D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.001471
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.909638496 8.75D-01 -4.65D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.980497
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.934431453 1.47D-01 -2.48D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990116
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.936053495 3.26D-02 -1.62D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989573
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.936150352 4.15D-03 -9.69D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989815
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.936152308 4.26D-04 -1.96D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989805
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.936152325 5.70D-05 -1.67D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989810
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.936152325 9.20D-06 -3.89D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.989809
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.936152325 8.25D-07 -1.05D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.936152325332 8.25D-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 -15.62866584 -1.57650595 -0.64605523 0.29125283 0.39038539
|
||
0.76895686 1.07471726 1.23915183 1.64071647 2.53919277
|
||
2.62212361 3.04763378 3.05097785 3.42383187 4.93175402
|
||
6.67900788 6.84059697 7.13869011 7.34802746 8.86311797
|
||
8.92457332 9.06228922 9.15336987
|
||
|
||
2 B3u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
|
||
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
|
||
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
|
||
25.99037305
|
||
|
||
3 B2u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
|
||
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
|
||
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
|
||
25.99037305
|
||
|
||
4 B1g 0.76895686 2.53919277 3.05097785 6.84059697 7.34802746
|
||
8.86311797 9.06228922 10.43485511
|
||
|
||
5 B1u -15.61895551 -0.72872661 0.28049573 0.60249520 0.97456771
|
||
1.16055278 1.37102239 1.80918033 2.65508052 3.05600671
|
||
3.41113010 3.59709957 3.95168318 4.64446331 6.43164722
|
||
7.22277647 7.49772909 8.28819390 8.77446123 9.69365733
|
||
9.82932955 11.25137554
|
||
|
||
6 B2g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
|
||
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
|
||
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
|
||
27.09963840
|
||
|
||
7 B3g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
|
||
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
|
||
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
|
||
27.09963840
|
||
|
||
8 Au 1.16055278 3.05600671 3.95168318 7.49772909 8.28819390
|
||
9.69365733 11.25137554 12.70227522
|
||
|
||
E(LUMO) : 0.21967999 au (symmetry 6)
|
||
- E(HOMO) : -0.64605523 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.86573522 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.607 0.345
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.936152325332
|
||
@ Nuclear repulsion: 27.222222222222
|
||
@ Electronic energy: -136.158374547554
|
||
|
||
@ Final gradient norm: 0.000000824846
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:33 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7087 -0.0157 0.0036 0.0919 0.0087 0.0000 0.1450
|
||
2 N :s 0.0113 0.6843 0.2201 0.1165 -0.0091 0.0000 0.9122
|
||
3 N :s 0.0001 0.0024 -0.0271 -0.8391 -0.4458 -0.0000 -2.2187
|
||
4 N :s -0.0041 -0.1272 0.0676 -0.1652 -0.2325 -0.0000 0.5672
|
||
5 N :s -0.0039 -0.1499 0.2212 3.1332 0.4997 -0.0000 3.1369
|
||
6 N :pz -0.0092 -0.4416 0.7246 -0.1835 0.1557 -0.0000 -0.1451
|
||
7 N :pz 0.0034 0.0070 -0.0020 0.2381 -0.4100 0.0000 -0.0532
|
||
8 N :pz 0.0046 0.1599 -0.1389 -0.9953 2.0833 0.0000 1.1414
|
||
9 N :pz 0.0022 0.0969 -0.0795 0.1237 -2.1029 0.0000 -1.7129
|
||
10 N :dxx -0.0006 -0.0010 0.0015 -0.0311 -0.0077 -0.0795 -0.0655
|
||
11 N :dyy -0.0006 -0.0010 0.0015 -0.0311 -0.0077 0.0795 -0.0655
|
||
12 N :dzz -0.0005 0.0076 -0.0049 -0.0252 0.0053 -0.0000 0.0091
|
||
13 N :dxx -0.0004 -0.0079 0.0054 -0.0518 -0.0030 0.3485 -0.1014
|
||
14 N :dyy -0.0004 -0.0079 0.0054 -0.0518 -0.0030 -0.3485 -0.1014
|
||
15 N :dzz 0.0017 0.0135 -0.0148 -0.0986 -0.1199 0.0000 -0.4291
|
||
16 N :dxx 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 -0.3186 -1.2829
|
||
17 N :dyy 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 0.3186 -1.2829
|
||
18 N :dzz 0.0002 0.0050 -0.0133 -0.5819 0.1081 0.0000 -0.0029
|
||
19 N :fxxz -0.0000 0.0000 -0.0007 0.0077 -0.0144 0.0024 -0.0050
|
||
20 N :fyyz -0.0000 0.0000 -0.0007 0.0077 -0.0144 -0.0024 -0.0050
|
||
21 N :fzzz -0.0002 -0.0023 0.0015 0.0059 -0.0106 0.0000 -0.0049
|
||
22 N :fxxz -0.0001 -0.0052 0.0048 0.1094 -0.2070 -0.0015 -0.0599
|
||
23 N :fyyz -0.0001 -0.0052 0.0048 0.1094 -0.2070 0.0015 -0.0599
|
||
24 N :fzzz -0.0002 -0.0071 0.0059 0.1016 -0.2787 -0.0000 -0.2713
|
||
25 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 -0.0333 -0.0249
|
||
26 N :g500 -0.0001 0.0008 -0.0006 -0.0194 -0.0096 -0.0000 -0.0497
|
||
27 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 -0.0349 -0.0194
|
||
28 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 0.0333 -0.0249
|
||
29 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 0.0349 -0.0194
|
||
30 N :g500 -0.0002 0.0004 -0.0001 -0.0039 0.0085 -0.0000 0.0248
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1826 -0.0715 -0.0000 0.1922 0.3733 0.0000
|
||
2 N :s 1.0458 -0.3273 -0.0000 0.4792 0.8993 -0.0000
|
||
3 N :s -0.8797 -0.6179 0.0000 -5.1318 -3.2097 0.0000
|
||
4 N :s 2.4904 -4.3216 0.0000 5.1969 6.7193 -0.0000
|
||
5 N :s 1.8799 0.9661 0.0000 2.3104 1.9933 -0.0000
|
||
6 N :pz 0.5118 0.3634 0.0000 0.0617 -0.3494 -0.0000
|
||
7 N :pz 0.4704 4.0602 0.0000 -0.5027 0.1227 0.0000
|
||
8 N :pz -2.6555 -15.3304 -0.0000 3.9279 -1.7202 -0.0000
|
||
9 N :pz 1.2414 -0.6010 0.0000 -1.4468 0.7195 0.0000
|
||
10 N :dxx -0.0425 0.0035 0.1399 -0.0987 -0.1336 -0.1318
|
||
11 N :dyy -0.0425 0.0035 -0.1399 -0.0987 -0.1336 0.1318
|
||
12 N :dzz -0.0864 0.1163 0.0000 -0.0059 -0.1865 -0.0000
|
||
13 N :dxx -0.1024 0.1156 -0.9225 -0.1806 -0.3404 0.9268
|
||
14 N :dyy -0.1024 0.1156 0.9225 -0.1806 -0.3404 -0.9268
|
||
15 N :dzz 0.1289 -0.9049 -0.0000 -1.1559 0.2057 0.0000
|
||
16 N :dxx -0.4789 -0.6127 0.2317 -1.3154 -0.8429 -0.1669
|
||
17 N :dyy -0.4789 -0.6127 -0.2317 -1.3154 -0.8429 0.1669
|
||
18 N :dzz -1.7143 2.5845 -0.0000 0.0977 -1.8026 0.0000
|
||
19 N :fxxz 0.0204 0.0750 -0.0177 -0.0323 0.0269 -0.0318
|
||
20 N :fyyz 0.0204 0.0750 0.0177 -0.0323 0.0269 0.0318
|
||
21 N :fzzz 0.0150 0.0718 0.0000 -0.0193 0.0228 0.0000
|
||
22 N :fxxz 0.2642 1.6849 0.2030 -0.3920 0.2465 0.2711
|
||
23 N :fyyz 0.2642 1.6849 -0.2030 -0.3920 0.2465 -0.2711
|
||
24 N :fzzz 0.4378 1.3440 0.0000 -0.9634 0.5783 -0.0000
|
||
25 N :g500 -0.0101 -0.0092 0.0685 -0.0491 -0.0356 -0.0618
|
||
26 N :g500 -0.0202 -0.0184 0.0000 -0.0983 -0.0712 -0.0000
|
||
27 N :g500 -0.0383 0.0466 0.0742 -0.0309 -0.1049 -0.0568
|
||
28 N :g500 -0.0101 -0.0092 -0.0685 -0.0491 -0.0356 0.0618
|
||
29 N :g500 -0.0383 0.0466 -0.0742 -0.0309 -0.1049 0.0568
|
||
30 N :g500 -0.0430 0.1168 0.0000 0.0644 -0.1002 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
|
||
2 N :px -0.0140 0.7133 -0.5772 -2.0786 -0.0000 0.4608 1.9999
|
||
3 N :px -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
|
||
4 N :px -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
|
||
5 N :dxz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
|
||
6 N :dxz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
|
||
7 N :dxz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
|
||
8 N :fxxx 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
|
||
9 N :fxyy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
|
||
10 N :fxzz 0.0038 0.0191 -0.0058 -0.0625 0.0000 -0.0219 0.0885
|
||
11 N :fxxx -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
|
||
12 N :fxyy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
|
||
13 N :fxzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
|
||
14 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
|
||
15 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
|
||
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.2545 -0.0000 -0.6072 -2.6624
|
||
2 N :px 0.7474 -0.0000 0.4593 0.7193
|
||
3 N :px -0.8422 0.0000 -1.3546 2.9895
|
||
4 N :px -0.0788 0.0000 0.2709 0.5246
|
||
5 N :dxz 0.0769 0.0000 -1.4696 0.7150
|
||
6 N :dxz -0.6062 -0.0000 6.1568 -3.8100
|
||
7 N :dxz 0.6930 0.0000 -0.7423 0.5930
|
||
8 N :fxxx -0.0082 0.0190 -0.0179 0.0189
|
||
9 N :fxyy -0.0082 -0.0570 -0.0179 0.0189
|
||
10 N :fxzz 0.0827 0.0000 0.0588 0.4938
|
||
11 N :fxxx 0.3057 -0.0277 0.1906 -0.1503
|
||
12 N :fxyy 0.3057 0.0830 0.1906 -0.1503
|
||
13 N :fxzz -0.7017 -0.0000 0.3236 -0.7315
|
||
14 N :g500 0.0211 -0.1242 -0.4921 0.3268
|
||
15 N :g500 0.0211 0.3726 -0.4921 0.3268
|
||
16 N :g500 0.0523 0.0000 -0.7874 0.5034
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
|
||
2 N :py -0.0140 0.7133 -0.5772 -2.0786 0.0000 0.4608 1.9999
|
||
3 N :py -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
|
||
4 N :py -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
|
||
5 N :dyz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
|
||
6 N :dyz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
|
||
7 N :dyz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
|
||
8 N :fxxy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
|
||
9 N :fyyy 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
|
||
10 N :fyzz 0.0038 0.0191 -0.0058 -0.0625 -0.0000 -0.0219 0.0885
|
||
11 N :fxxy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
|
||
12 N :fyyy -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
|
||
13 N :fyzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
|
||
14 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
|
||
15 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
|
||
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.2545 -0.0000 -0.6072 -2.6624
|
||
2 N :py 0.7474 0.0000 0.4593 0.7193
|
||
3 N :py -0.8422 0.0000 -1.3546 2.9895
|
||
4 N :py -0.0788 0.0000 0.2709 0.5246
|
||
5 N :dyz 0.0769 0.0000 -1.4696 0.7150
|
||
6 N :dyz -0.6062 -0.0000 6.1568 -3.8100
|
||
7 N :dyz 0.6930 0.0000 -0.7423 0.5930
|
||
8 N :fxxy -0.0082 -0.0570 -0.0179 0.0189
|
||
9 N :fyyy -0.0082 0.0190 -0.0179 0.0189
|
||
10 N :fyzz 0.0827 0.0000 0.0588 0.4938
|
||
11 N :fxxy 0.3057 0.0830 0.1906 -0.1503
|
||
12 N :fyyy 0.3057 -0.0277 0.1906 -0.1503
|
||
13 N :fyzz -0.7017 -0.0000 0.3236 -0.7315
|
||
14 N :g500 0.0211 0.3726 -0.4921 0.3268
|
||
15 N :g500 0.0211 -0.1242 -0.4921 0.3268
|
||
16 N :g500 0.0523 0.0000 -0.7874 0.5034
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1591 -0.2797 -0.2637 0.0000 0.7239 2.4128 -0.7861
|
||
2 N :dxy -0.6970 1.8450 1.8535 -0.0000 -3.1323 -9.2636 3.0202
|
||
3 N :dxy 0.6372 -0.4634 -0.3338 0.0000 0.2885 0.6579 -0.1967
|
||
4 N :fxyz -0.0048 0.0354 -0.0637 0.0000 -0.3554 0.3244 0.6810
|
||
5 N :fxyz 0.0030 -0.4060 0.5422 -0.0000 0.1545 -0.2202 -0.3266
|
||
6 N :g500 0.0666 -0.1369 -0.1235 0.1947 0.2578 0.9501 -0.3871
|
||
7 N :g500 0.0666 -0.1369 -0.1235 -0.1947 0.2578 0.9501 -0.3871
|
||
8 N :g500 0.0697 -0.1484 -0.1136 0.0000 0.6178 0.9354 0.0047
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.9853
|
||
2 N :dxy 12.6949
|
||
3 N :dxy -0.6379
|
||
4 N :fxyz -0.0761
|
||
5 N :fxyz 0.0594
|
||
6 N :g500 -1.4277
|
||
7 N :g500 -1.4277
|
||
8 N :g500 -1.3911
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7092 -0.0029 0.0129 0.0957 -0.0202 0.0000 0.1324
|
||
2 N :s 0.0091 0.5993 0.2665 0.2621 0.2945 0.0000 0.6162
|
||
3 N :s 0.0010 0.0046 0.0788 -1.4571 -0.0814 -0.0000 -2.4233
|
||
4 N :s -0.0010 0.0472 7.6387 -5.6821 -17.4808 -0.0000 -13.3967
|
||
5 N :s -0.0045 0.0094 12.0859 33.4030 -14.8546 -0.0000 21.6526
|
||
6 N :pz -0.0072 0.3612 0.0851 -0.1187 -0.0288 -0.0000 0.7154
|
||
7 N :pz 0.0040 0.0024 0.6925 -0.4240 -1.4972 -0.0000 -1.4556
|
||
8 N :pz -0.0005 -0.0732 -8.4435 3.0270 18.8594 0.0000 14.3205
|
||
9 N :pz 0.0019 -0.0120 -5.1207 -8.2549 5.4241 0.0000 -4.1951
|
||
10 N :dxx -0.0006 0.0019 -0.0031 -0.0389 0.0161 0.0743 -0.0605
|
||
11 N :dyy -0.0006 0.0019 -0.0031 -0.0389 0.0161 -0.0743 -0.0605
|
||
12 N :dzz -0.0005 0.0008 -0.0165 -0.0188 0.0259 -0.0000 0.0064
|
||
13 N :dxx -0.0000 0.0007 -0.0378 -0.0633 0.1026 -0.3347 -0.0699
|
||
14 N :dyy -0.0000 0.0007 -0.0378 -0.0633 0.1026 0.3347 -0.0699
|
||
15 N :dzz 0.0006 -0.0004 0.4036 -0.3676 -0.8920 -0.0000 -1.0390
|
||
16 N :dxx 0.0003 0.0094 0.0447 -1.7844 -0.0144 0.6645 -2.5261
|
||
17 N :dyy 0.0003 0.0094 0.0447 -1.7844 -0.0144 -0.6645 -2.5261
|
||
18 N :dzz 0.0006 0.0077 1.4994 -1.8818 -3.4989 -0.0000 -3.7876
|
||
19 N :fxxz -0.0000 0.0005 0.0153 -0.0097 -0.0332 0.0057 -0.0349
|
||
20 N :fyyz -0.0000 0.0005 0.0153 -0.0097 -0.0332 -0.0057 -0.0349
|
||
21 N :fzzz -0.0001 0.0001 -0.0129 0.0100 0.0277 0.0000 0.0297
|
||
22 N :fxxz 0.0003 0.0053 0.4477 -0.2237 -0.9788 -0.0755 -0.8670
|
||
23 N :fyyz 0.0003 0.0053 0.4477 -0.2237 -0.9788 0.0755 -0.8670
|
||
24 N :fzzz 0.0003 0.0044 0.2924 -0.1828 -0.6277 -0.0000 -0.6326
|
||
25 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 0.0295 -0.0219
|
||
26 N :g500 -0.0001 0.0006 -0.0034 -0.0297 0.0111 0.0000 -0.0439
|
||
27 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 0.0412 -0.0065
|
||
28 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 -0.0295 -0.0219
|
||
29 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 -0.0412 -0.0065
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1863 -0.0599 0.0000 -0.3407 -0.0376
|
||
2 N :s -1.3176 -0.1905 0.0000 -0.6097 -0.1951
|
||
3 N :s 2.3097 2.6217 -0.0000 7.6081 1.8165
|
||
4 N :s -19.9333 35.1637 0.0000 -20.0202 -1.3636
|
||
5 N :s -26.1979 -0.3146 0.0000 -24.4837 4.8347
|
||
6 N :pz 0.5902 0.9351 0.0000 -0.4012 -0.0682
|
||
7 N :pz -1.1500 4.6496 0.0000 0.3072 0.2329
|
||
8 N :pz 18.9668 -45.7449 -0.0000 7.0322 -4.2192
|
||
9 N :pz 6.8503 -1.9324 -0.0000 5.5204 -1.2035
|
||
10 N :dxx 0.0591 0.0301 -0.1100 0.1774 -0.0098
|
||
11 N :dyy 0.0591 0.0301 0.1100 0.1774 -0.0098
|
||
12 N :dzz 0.0766 -0.0509 -0.0000 0.1172 0.0859
|
||
13 N :dxx 0.2155 -0.1145 0.8066 0.5511 0.2655
|
||
14 N :dyy 0.2155 -0.1145 -0.8066 0.5511 0.2655
|
||
15 N :dzz -0.4642 2.6470 0.0000 0.7886 0.0335
|
||
16 N :dxx 1.7733 1.8535 -0.6361 3.0391 -0.3027
|
||
17 N :dyy 1.7733 1.8535 0.6361 3.0391 -0.3027
|
||
18 N :dzz -2.0145 7.0629 0.0000 0.8153 0.5044
|
||
19 N :fxxz -0.0241 0.0996 -0.0214 0.0062 -0.0059
|
||
20 N :fyyz -0.0241 0.0996 0.0214 0.0062 -0.0059
|
||
21 N :fzzz 0.0169 -0.0802 -0.0000 -0.0019 0.0363
|
||
22 N :fxxz -0.8106 2.8110 0.4908 0.1169 1.1044
|
||
23 N :fyyz -0.8106 2.8110 -0.4908 0.1169 1.1044
|
||
24 N :fzzz -0.4824 1.9420 0.0000 0.2321 0.1517
|
||
25 N :g500 0.0272 0.0110 -0.0514 0.0720 -0.0047
|
||
26 N :g500 0.0544 0.0220 -0.0000 0.1439 -0.0095
|
||
27 N :g500 0.0515 -0.0365 -0.0997 0.0940 0.0074
|
||
28 N :g500 0.0272 0.0110 0.0514 0.0720 -0.0047
|
||
29 N :g500 0.0515 -0.0365 0.0997 0.0940 0.0074
|
||
30 N :g500 0.0049 0.0136 -0.0000 0.0247 0.0502
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
|
||
2 N :px 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
|
||
3 N :px -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
|
||
4 N :px 1.1803 -2.6326 2.1455 0.4565 -1.7934 -0.0000 -0.5223
|
||
5 N :dxz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
|
||
6 N :dxz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 -0.0000 -0.2433
|
||
7 N :dxz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
|
||
8 N :fxxx 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
|
||
9 N :fxyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
|
||
10 N :fxzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
|
||
11 N :fxxx 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
|
||
12 N :fxyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
|
||
13 N :fxzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
|
||
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
|
||
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
|
||
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.4704 1.9256 -0.0000
|
||
2 N :px -1.1315 0.4430 -0.0000
|
||
3 N :px -0.7383 -1.0471 0.0000
|
||
4 N :px -0.8738 0.1296 -0.0000
|
||
5 N :dxz 0.3515 -0.0716 -0.0000
|
||
6 N :dxz 0.6742 -1.0619 -0.0000
|
||
7 N :dxz 2.3175 -1.2805 -0.0000
|
||
8 N :fxxx -0.0339 -0.0055 0.0496
|
||
9 N :fxyy -0.0339 -0.0055 -0.1487
|
||
10 N :fxzz -0.0574 0.1831 0.0000
|
||
11 N :fxxx -0.2597 0.2345 -0.0878
|
||
12 N :fxyy -0.2597 0.2345 0.2633
|
||
13 N :fxzz -1.6477 1.1037 -0.0000
|
||
14 N :g500 0.1955 0.1322 0.1839
|
||
15 N :g500 0.1955 0.1322 -0.5517
|
||
16 N :g500 0.2748 -0.4067 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
|
||
2 N :py 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
|
||
3 N :py -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
|
||
4 N :py 1.1803 -2.6326 2.1455 0.4565 -1.7934 0.0000 -0.5223
|
||
5 N :dyz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
|
||
6 N :dyz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 0.0000 -0.2433
|
||
7 N :dyz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
|
||
8 N :fxxy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
|
||
9 N :fyyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
|
||
10 N :fyzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
|
||
11 N :fxxy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
|
||
12 N :fyyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
|
||
13 N :fyzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
|
||
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
|
||
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
|
||
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.4704 1.9256 -0.0000
|
||
2 N :py -1.1315 0.4430 -0.0000
|
||
3 N :py -0.7383 -1.0471 0.0000
|
||
4 N :py -0.8738 0.1296 -0.0000
|
||
5 N :dyz 0.3515 -0.0716 -0.0000
|
||
6 N :dyz 0.6742 -1.0619 0.0000
|
||
7 N :dyz 2.3175 -1.2805 -0.0000
|
||
8 N :fxxy -0.0339 -0.0055 -0.1487
|
||
9 N :fyyy -0.0339 -0.0055 0.0496
|
||
10 N :fyzz -0.0574 0.1831 0.0000
|
||
11 N :fxxy -0.2597 0.2345 0.2633
|
||
12 N :fyyy -0.2597 0.2345 -0.0878
|
||
13 N :fyzz -1.6477 1.1037 -0.0000
|
||
14 N :g500 0.1955 0.1322 -0.5517
|
||
15 N :g500 0.1955 0.1322 0.1839
|
||
16 N :g500 0.2748 -0.4067 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1487 -0.2199 0.0490 0.0000 -0.8740 0.6779 -0.6780
|
||
2 N :dxy -0.6694 1.6132 -1.0157 -0.0000 2.9512 0.2084 4.3586
|
||
3 N :dxy 1.3289 -1.2722 -0.4829 0.0000 -0.9297 -0.0356 -0.4266
|
||
4 N :fxyz 0.0113 -0.0429 -0.0697 -0.0000 -0.3126 -0.3611 0.8703
|
||
5 N :fxyz -0.1509 0.9816 1.4393 -0.0000 1.1995 0.5344 0.4216
|
||
6 N :g500 0.0590 -0.1027 0.0107 0.2151 -0.2724 -0.1104 -0.4719
|
||
7 N :g500 0.0590 -0.1027 0.0107 -0.2151 -0.2724 -0.1104 -0.4719
|
||
8 N :g500 0.0824 -0.1994 -0.0470 0.0000 -0.9909 -0.1743 -1.1659
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.8025
|
||
2 N :dxy 19.1309
|
||
3 N :dxy -1.0657
|
||
4 N :fxyz -0.0868
|
||
5 N :fxyz -0.9222
|
||
6 N :g500 -2.0169
|
||
7 N :g500 -2.0169
|
||
8 N :g500 -1.6044
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.37 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:33 2020
|
||
Host name : nazare116
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3822218897937404
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3820636980204455
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3857966857291899
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3863112813664458
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3862492366956474
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3862462828085853
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3862483338955087
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3862482380176147
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3862481816408376
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3862481841786121
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.386248184179
|
||
Final 2-norm of the CC vector function: 4.58007149D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
|
||
Total MP2 energy: -109.3822218898
|
||
|
||
Total CC2 energy: -109.3862481842
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.140
|
||
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 0.6072139292 16.5231315247
|
||
2 0.6846542466 18.6303897547
|
||
3 0.7138764964 19.4255676230
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.779034254992823
|
||
@@ 1 2 -108.701593937598531
|
||
@@ 1 3 -108.672371687742555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0776 %
|
||
|
||
Double Excitation Contribution : 4.9224 %
|
||
|
||
||T1||/||T2|| : 4.3949
|
||
|
||
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 | | 0.956472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052186 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.083142 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052250 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.083142 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052250 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195016
|
||
|
||
Printed all double excitations greater than 0.044373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1256 %
|
||
|
||
Double Excitation Contribution : 3.8744 %
|
||
|
||
||T1||/||T2|| : 4.9810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.586541 |
|
||
| 2 2 | 1 1 | 82 | | 0.254977 |
|
||
| 3 3 | 1 1 | 97 | | 0.254977 |
|
||
| 5 5 | 1 2 | 140 | | 0.680027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040970 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.046589 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.044450 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048687 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.196087
|
||
|
||
Printed all double excitations greater than 0.039367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5598 %
|
||
|
||
Double Excitation Contribution : 6.4402 %
|
||
|
||
||T1||/||T2|| : 3.8115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.714907 |
|
||
| 5 5 | 1 2 | 140 | | 0.640988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.083947 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.083948 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.075485 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.075485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193453
|
||
|
||
Printed all double excitations greater than 0.050755
|
||
|
||
--------------------------
|
||
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.140
|
||
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 0.5621266177 15.2962433691
|
||
2 0.6571356604 17.8815709340
|
||
3 0.7060856289 19.2135673342
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.824121566470865
|
||
@@ 1 2 -108.729112523748228
|
||
@@ 1 3 -108.680162555239164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 0.8619 %
|
||
|
||
||T1||/||T2|| : 8.7084
|
||
|
||
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 | | 0.953937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.025872 |
|
||
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.025872 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036349 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.023620 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036349 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.023620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 0.9373 %
|
||
|
||
||T1||/||T2|| : 8.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.666218 |
|
||
| 5 5 | 1 2 | 140 | | 0.709535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026319 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6972 % / 1.3817 %
|
||
|
||
||T1||/||T2|| : 6.8632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.643029 |
|
||
| 2 2 | 1 1 | 82 | | -0.353597 |
|
||
| 3 3 | 1 1 | 97 | | -0.353522 |
|
||
| 5 5 | 1 2 | 140 | | 0.515343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.037981 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.037982 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032123 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.197910
|
||
|
||
|
||
Printed all double excitations greater than 0.028837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5541310161 15.0786719825
|
||
2 0.6360423954 17.3075939960
|
||
3 0.6904277233 18.7874940476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.832117168050218
|
||
@@ 2 2 -108.750205788745319
|
||
@@ 2 3 -108.695820460890573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6613 %
|
||
|
||
Double Excitation Contribution : 5.3387 %
|
||
|
||
||T1||/||T2|| : 4.2108
|
||
|
||
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 | | 0.942974 |
|
||
| 6 5 | 2 2 | 98 | | 0.197724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110965 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058190 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.087381 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.053748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.194588
|
||
|
||
Printed all double excitations greater than 0.046211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3520 %
|
||
|
||
Double Excitation Contribution : 4.6480 %
|
||
|
||
||T1||/||T2|| : 4.5293
|
||
|
||
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 | | 0.965527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077744 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049839 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.078535 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.049706 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195297
|
||
|
||
Printed all double excitations greater than 0.043119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8215 %
|
||
|
||
Double Excitation Contribution : 3.1785 %
|
||
|
||
||T1||/||T2|| : 5.5192
|
||
|
||
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 | | 0.966553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.037242 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.066624 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196796
|
||
|
||
Printed all double excitations greater than 0.035657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4595308470 12.5044704337
|
||
2 0.6240195751 16.9804364138
|
||
3 0.6810747347 18.5329862814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.926717337191477
|
||
@@ 2 2 -108.762228609032405
|
||
@@ 2 3 -108.705173449486949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3018 % / 0.8655 %
|
||
|
||
||T1||/||T2|| : 9.2013
|
||
|
||
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 | | 0.942422 |
|
||
| 6 5 | 2 2 | 98 | | 0.298939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027715 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021745 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027729 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038763 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024377 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4509 % / 1.0086 %
|
||
|
||
||T1||/||T2|| : 8.2169
|
||
|
||
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 | | 0.273276 |
|
||
| 2 1 | 1 3 | 31 | | 0.943446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.030458 |
|
||
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.026529 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038082 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3053 % / 0.7720 %
|
||
|
||
||T1||/||T2|| : 9.5827
|
||
|
||
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 | | 0.933135 |
|
||
| 2 1 | 1 3 | 31 | | -0.279820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.023186 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5541310161 15.0786719825
|
||
2 0.6360423954 17.3075939960
|
||
3 0.6904277233 18.7874940476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.832117168050189
|
||
@@ 3 2 -108.750205788745291
|
||
@@ 3 3 -108.695820460890573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6613 %
|
||
|
||
Double Excitation Contribution : 5.3387 %
|
||
|
||
||T1||/||T2|| : 4.2108
|
||
|
||
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 | | 0.942974 |
|
||
| 7 5 | 2 2 | 98 | | 0.197724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087381 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.053748 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.110965 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.058190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.194588
|
||
|
||
Printed all double excitations greater than 0.046211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3520 %
|
||
|
||
Double Excitation Contribution : 4.6480 %
|
||
|
||
||T1||/||T2|| : 4.5293
|
||
|
||
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 | | 0.965527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078535 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049706 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.077744 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.049839 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195297
|
||
|
||
Printed all double excitations greater than 0.043119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8215 %
|
||
|
||
Double Excitation Contribution : 3.1785 %
|
||
|
||
||T1||/||T2|| : 5.5192
|
||
|
||
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 | | 0.966553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.037242 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050588 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.066624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196796
|
||
|
||
Printed all double excitations greater than 0.035657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4595308470 12.5044704337
|
||
2 0.6240195751 16.9804364138
|
||
3 0.6810747347 18.5329862814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.926717337191448
|
||
@@ 3 2 -108.762228609032377
|
||
@@ 3 3 -108.705173449486963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3018 % / 0.8655 %
|
||
|
||
||T1||/||T2|| : 9.2013
|
||
|
||
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 | | 0.942422 |
|
||
| 7 5 | 2 2 | 98 | | 0.298939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038763 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024377 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027715 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021745 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4509 % / 1.0086 %
|
||
|
||
||T1||/||T2|| : 8.2169
|
||
|
||
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 | | 0.273276 |
|
||
| 3 1 | 1 3 | 31 | | 0.943446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.030458 |
|
||
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.026529 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037720 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198535
|
||
|
||
|
||
Printed all double excitations greater than 0.024162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3053 % / 0.7720 %
|
||
|
||
||T1||/||T2|| : 9.5827
|
||
|
||
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 | | 0.933135 |
|
||
| 3 1 | 1 3 | 31 | | -0.279820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024096 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.023186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020758
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7358199202 20.0226785590
|
||
2 0.7404964116 20.1499323615
|
||
3 0.9828623159 26.7450441033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.650428263937016
|
||
@@ 4 2 -108.645751772603901
|
||
@@ 4 3 -108.403385868282811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9883 %
|
||
|
||
Double Excitation Contribution : 3.0117 %
|
||
|
||
||T1||/||T2|| : 5.6749
|
||
|
||
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 | | 0.693001 |
|
||
| 3 2 | 1 1 | 25 | | 0.693001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043084 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040965 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040965 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
Printed all double excitations greater than 0.034708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1109 %
|
||
|
||
Double Excitation Contribution : 2.8891 %
|
||
|
||
||T1||/||T2|| : 5.7977
|
||
|
||
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 | | -0.693562 |
|
||
| 3 2 | 1 1 | 25 | | 0.693562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038236 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038236 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038236 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197090
|
||
|
||
Printed all double excitations greater than 0.033994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5506 %
|
||
|
||
Double Excitation Contribution : 4.4494 %
|
||
|
||
||T1||/||T2|| : 4.6341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.975855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.048510 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.074323 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.047559 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.074323 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.047559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7280047622 19.8100172897
|
||
2 0.7412691140 20.1709586645
|
||
3 0.9729593553 26.4755708388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.658243422021485
|
||
@@ 4 2 -108.644979070161412
|
||
@@ 4 3 -108.413288828840479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2356 % / 0.6543 %
|
||
|
||
||T1||/||T2|| : 10.5531
|
||
|
||
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 | | 0.699292 |
|
||
| 3 2 | 1 1 | 25 | | 0.699292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006118 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004363 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004685 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006586 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005311 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004506 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004879 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008772 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.005664 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008980 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.004708 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004685 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006586 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004506 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005311 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006118 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004363 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004246 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007138 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008554 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007138 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004246 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006977 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009247 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004879 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008772 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008980 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.005664 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.004708 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006977 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009247 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010250 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.014900 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008960 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009740 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008201 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009373 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009866 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.012918 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004795 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005655 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005860 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008910 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004588 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004619 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017617 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006007 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009217 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005247 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006929 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004715 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016549 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.004262 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004061 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011032 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009733 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.003820 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016549 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004061 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009733 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.009866 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.012918 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004795 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005655 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005860 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008910 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004588 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004619 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005247 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006929 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004715 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017617 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006007 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009217 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010250 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.014900 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008960 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009740 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008201 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009373 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.003820 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004262 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011032 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.003919 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008683 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.004564 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.003919 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008683 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.004564 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006842 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007763 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004391 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009540 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005184 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004079 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.007763 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004391 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006842 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.009540 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005184 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199108
|
||
|
||
|
||
Printed all double excitations greater than 0.003773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2461 % / 0.7280 %
|
||
|
||
||T1||/||T2|| : 10.0828
|
||
|
||
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 | | -0.700428 |
|
||
| 3 2 | 1 1 | 25 | | 0.700428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020399 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3870 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 8.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.988717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.026719 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.026719 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.036926 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.023793 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.036926 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.023793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5176344687 14.0855504079
|
||
2 0.6027998607 16.4030186119
|
||
3 0.6405104533 17.4291760357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.868613715486134
|
||
@@ 5 2 -108.783448323452859
|
||
@@ 5 3 -108.745737730862089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7872 %
|
||
|
||
Double Excitation Contribution : 2.2128 %
|
||
|
||
||T1||/||T2|| : 6.6477
|
||
|
||
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 | | 0.670345 |
|
||
| 7 3 | 1 1 | 101 | | -0.670345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032033 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.197775
|
||
|
||
Printed all double excitations greater than 0.029751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7038 %
|
||
|
||
Double Excitation Contribution : 4.2962 %
|
||
|
||
||T1||/||T2|| : 4.7198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.271835 |
|
||
| 5 1 | 1 3 | 57 | | 0.864751 |
|
||
| 6 2 | 1 1 | 85 | | -0.241925 |
|
||
| 7 3 | 1 1 | 101 | | -0.241925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.059003 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.056057 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061126 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.046429 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061126 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.046429 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.046805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195657
|
||
|
||
Printed all double excitations greater than 0.041454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8184 %
|
||
|
||
Double Excitation Contribution : 5.1816 %
|
||
|
||
||T1||/||T2|| : 4.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.699405 |
|
||
| 5 1 | 1 3 | 57 | | -0.387980 |
|
||
| 6 2 | 1 1 | 85 | | -0.375195 |
|
||
| 7 3 | 1 1 | 101 | | -0.375195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.055221 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.066579 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.051344 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.055221 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.066579 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.051344 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.072042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194749
|
||
|
||
Printed all double excitations greater than 0.045526
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4263542813 11.6016901580
|
||
2 0.4659732551 12.6797772759
|
||
3 0.5861882241 15.9509929854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.959893902879244
|
||
@@ 5 2 -108.920274929084172
|
||
@@ 5 3 -108.800059960075203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.3406 %
|
||
|
||
||T1||/||T2|| : 14.2188
|
||
|
||
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 | | 0.651199 |
|
||
| 6 2 | 2 1 | 86 | | 0.254117 |
|
||
| 7 3 | 1 1 | 101 | | 0.651199 |
|
||
| 7 3 | 2 1 | 102 | | 0.254117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007281 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008344 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006542 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003565 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002977 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004250 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003220 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003483 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003917 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.002963 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004365 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003336 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.002982 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003020 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010265 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005786 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003026 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003220 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003483 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003565 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004250 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003917 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.002963 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004365 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003336 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.002982 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003020 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005786 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003378 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003084 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008344 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007758 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006542 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005319 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010265 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007281 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005112 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.002947 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002977 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005024 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.002921 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003026 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003095 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003196 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003037 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003196 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003037 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003338 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006917 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004953 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006917 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004953 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.002853 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.002853 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005642 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.002929 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004121 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003796 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003027 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003248 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005642 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.002929 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003458 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002973 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005459 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.002984 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006785 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.002858 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003142 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.002892 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003115 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004699 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005997 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003483 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006785 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.002858 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004699 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003009 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003338 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006917 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004953 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006917 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004953 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.002853 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.002853 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004121 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003796 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003027 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003248 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005642 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.002929 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005642 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002929 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006785 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.002858 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004699 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005997 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003483 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003458 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.002973 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005459 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002984 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006785 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.002858 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003142 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.002892 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003115 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004699 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003009 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003220 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003220 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007758 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005319 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005112 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.002947 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005024 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.002921 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003378 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003095 |
|
||
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.002806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.3898 %
|
||
|
||
||T1||/||T2|| : 13.8305
|
||
|
||
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 | | -0.662002 |
|
||
| 6 2 | 2 1 | 86 | | -0.233173 |
|
||
| 7 3 | 1 1 | 101 | | 0.662002 |
|
||
| 7 3 | 2 1 | 102 | | 0.233173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007551 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003739 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009481 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006246 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003612 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004315 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006132 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003390 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005777 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003395 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003616 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003935 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003530 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003258 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003774 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003320 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003568 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003469 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004803 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003421 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003287 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003420 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010704 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003361 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004809 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003301 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003320 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003568 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003612 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004315 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003616 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003469 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004803 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003421 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003287 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003420 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003361 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004809 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003935 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003258 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003774 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007579 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003739 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003022 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009481 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006857 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006246 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010704 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007551 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006132 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003656 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003390 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005777 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003395 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003301 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003530 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003396 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006924 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005069 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004129 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003735 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004282 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003980 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003113 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003341 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005343 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.002903 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003241 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003797 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003044 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003308 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004657 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005972 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003232 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006459 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003296 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003318 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004585 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.002947 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002977 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003396 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004129 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003735 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006924 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005069 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004282 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003980 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003113 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003341 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005343 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002903 |
|
||
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.002947 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003308 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003044 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003241 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003797 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004657 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005972 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003232 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006459 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003296 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003318 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004585 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.002977 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003715 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003404 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003087 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003249 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003752 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003269 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003577 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003715 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003404 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003087 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003249 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007579 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003022 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006857 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003752 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003656 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003269 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3802 % / 0.8545 %
|
||
|
||
||T1||/||T2|| : 8.9437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.309552 |
|
||
| 5 1 | 1 3 | 57 | | 0.917264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034182 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4348764555 11.8335903142
|
||
2 0.7130293260 19.4025149420
|
||
3 0.7277397773 19.8028066846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.951371728688983
|
||
@@ 6 2 -108.673218858206852
|
||
@@ 6 3 -108.658508406892992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7636 %
|
||
|
||
Double Excitation Contribution : 4.2364 %
|
||
|
||
||T1||/||T2|| : 4.7545
|
||
|
||
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 | | 0.940834 |
|
||
| 6 1 | 2 3 | 34 | | 0.251030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072598 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.046411 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050909 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9171 %
|
||
|
||
Double Excitation Contribution : 5.0829 %
|
||
|
||
||T1||/||T2|| : 4.3213
|
||
|
||
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 | | 0.960138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.053376 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.086604 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.085548 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.053363 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.054562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194851
|
||
|
||
Printed all double excitations greater than 0.045091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4779 %
|
||
|
||
Double Excitation Contribution : 3.5221 %
|
||
|
||
||T1||/||T2|| : 5.2337
|
||
|
||
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 | | 0.970192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061394 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054777 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.055537 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.043008 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.045696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196446
|
||
|
||
Printed all double excitations greater than 0.037535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3839778701 10.4485693519
|
||
2 0.7022518352 19.1092444995
|
||
3 0.7255963546 19.7444811854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.002270314062031
|
||
@@ 6 2 -108.683996348988188
|
||
@@ 6 3 -108.660651829613471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 9.7739
|
||
|
||
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 | | 0.945527 |
|
||
| 6 1 | 2 3 | 34 | | 0.296748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034734 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.022308 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024544 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4035 % / 1.0109 %
|
||
|
||
||T1||/||T2|| : 8.3489
|
||
|
||
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 | | 0.848504 |
|
||
| 5 2 | 1 1 | 49 | | -0.451688 |
|
||
| 6 1 | 2 3 | 34 | | -0.199853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.025829 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036356 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.030203 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
|
||
Printed all double excitations greater than 0.023785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3908 % / 0.9661 %
|
||
|
||
||T1||/||T2|| : 8.5265
|
||
|
||
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 | | 0.459698 |
|
||
| 5 2 | 1 1 | 49 | | 0.871866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029490 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.024521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4348764555 11.8335903142
|
||
2 0.7130293260 19.4025149420
|
||
3 0.7277397773 19.8028066846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.951371728688954
|
||
@@ 7 2 -108.673218858206823
|
||
@@ 7 3 -108.658508406893006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7636 %
|
||
|
||
Double Excitation Contribution : 4.2364 %
|
||
|
||
||T1||/||T2|| : 4.7545
|
||
|
||
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 | | 0.940834 |
|
||
| 7 1 | 2 3 | 34 | | 0.251030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092677 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050909 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.046411 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9171 %
|
||
|
||
Double Excitation Contribution : 5.0829 %
|
||
|
||
||T1||/||T2|| : 4.3213
|
||
|
||
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 | | 0.960138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.053363 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.085548 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.086604 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.053376 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.054562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194851
|
||
|
||
Printed all double excitations greater than 0.045091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4779 %
|
||
|
||
Double Excitation Contribution : 3.5221 %
|
||
|
||
||T1||/||T2|| : 5.2337
|
||
|
||
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 | | 0.970192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.055537 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.043008 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.045696 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054777 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196446
|
||
|
||
Printed all double excitations greater than 0.037535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.100
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3839778701 10.4485693519
|
||
2 0.7022518352 19.1092444995
|
||
3 0.7255963546 19.7444811854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.002270314062002
|
||
@@ 7 2 -108.683996348988160
|
||
@@ 7 3 -108.660651829613471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2939 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 9.7739
|
||
|
||
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 | | 0.945527 |
|
||
| 7 1 | 2 3 | 34 | | 0.296748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024544 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.022308 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024443 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4035 % / 1.0109 %
|
||
|
||
||T1||/||T2|| : 8.3489
|
||
|
||
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 | | 0.848504 |
|
||
| 5 3 | 1 1 | 57 | | -0.451688 |
|
||
| 7 1 | 2 3 | 34 | | -0.199853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.030203 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037019 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.025829 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
|
||
Printed all double excitations greater than 0.023785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3908 % / 0.9661 %
|
||
|
||
||T1||/||T2|| : 8.5265
|
||
|
||
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 | | 0.459698 |
|
||
| 5 3 | 1 1 | 57 | | 0.871866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.024521 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198639
|
||
|
||
|
||
Printed all double excitations greater than 0.023297
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5015829292 13.6487657998
|
||
2 0.5176343816 14.0855480371
|
||
3 0.9185803187 24.9958419809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.884665254972461
|
||
@@ 8 2 -108.868613802610852
|
||
@@ 8 3 -108.467667865441285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1033 %
|
||
|
||
Double Excitation Contribution : 1.8967 %
|
||
|
||
||T1||/||T2|| : 7.1919
|
||
|
||
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 | | 0.665912 |
|
||
| 6 3 | 2 1 | 42 | | 0.211902 |
|
||
| 7 2 | 1 1 | 25 | | -0.665910 |
|
||
| 7 2 | 2 1 | 26 | | -0.211901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007077 |
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006360 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007247 |
|
||
| 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | 0.005560 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008123 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007175 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006610 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006929 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006228 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006692 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007380 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010687 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007957 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007601 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006632 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015107 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008237 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007601 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008670 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007330 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006929 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006228 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006692 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015107 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008237 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007601 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008670 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007380 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010687 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007957 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007601 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006632 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007330 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008123 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007175 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006610 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007077 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006360 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007247 |
|
||
| 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | -0.005560 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007015 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014737 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010407 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014737 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010407 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008950 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.008427 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005654 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006393 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006845 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.005801 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012055 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006017 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012055 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006017 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006576 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006576 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.006140 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.006140 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.014252 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.005858 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.014252 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.005858 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009529 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009529 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006210 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007015 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014737 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010407 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014737 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010407 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012055 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006017 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008950 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.008427 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005655 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006392 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006844 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.005801 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012055 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006017 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.014252 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.005858 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006576 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.006140 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006576 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.006140 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009529 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.014252 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.005858 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009529 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006209 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006929 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006228 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.012619 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007274 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.006755 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007601 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005594 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007280 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.005722 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009059 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010274 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006692 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.007024 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007409 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.005795 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007935 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009105 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007330 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.005668 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010231 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005694 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017296 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.011694 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006475 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007601 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007632 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006017 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007838 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006929 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006228 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017297 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.011694 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006474 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007601 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007633 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010274 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006692 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.007024 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007408 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007935 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009105 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007330 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.012620 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007274 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.006755 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007601 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005594 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.005668 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010230 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006016 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009058 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.005794 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007838 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007278 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.005722 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.198094
|
||
|
||
Printed all double excitations greater than 0.005509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7872 %
|
||
|
||
Double Excitation Contribution : 2.2128 %
|
||
|
||
||T1||/||T2|| : 6.6477
|
||
|
||
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 | | 0.670343 |
|
||
| 7 2 | 1 1 | 25 | | 0.670349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032031 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.197775
|
||
|
||
Printed all double excitations greater than 0.029751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4095 %
|
||
|
||
Double Excitation Contribution : 3.5905 %
|
||
|
||
||T1||/||T2|| : 5.1818
|
||
|
||
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 | | 0.660913 |
|
||
| 7 2 | 2 1 | 26 | | 0.665653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008816 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010175 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025963 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.007590 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.030763 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009045 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.030953 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009095 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010250 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008719 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.010927 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | 0.008000 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012688 |
|
||
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.010322 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.011594 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013461 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014168 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.017666 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007785 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.014770 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.016354 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012290 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017635 |
|
||
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007742 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011284 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | -0.007833 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012779 |
|
||
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010396 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011019 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.008074 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.011598 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.013320 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014314 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.017668 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007810 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.014903 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.016391 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012379 |
|
||
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007687 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017510 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011203 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | -0.007776 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.037136 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017182 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.029258 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011865 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011611 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024634 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.030034 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019771 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.017162 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.009018 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.010668 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.026252 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010525 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.015933 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019281 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.017928 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034622 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.007704 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015543 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.013564 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019726 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014821 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034364 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007646 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015430 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.029810 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.019625 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017037 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.026060 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010450 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015816 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.036899 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017068 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019141 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.017798 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.013466 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.024445 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008955 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.010580 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.019583 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.014715 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.029047 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011781 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.196377
|
||
|
||
Printed all double excitations greater than 0.007579
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4659720490 12.6797444559
|
||
2 0.5012579594 13.6399229219
|
||
3 0.9071217557 24.6840386201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.920276135198989
|
||
@@ 8 2 -108.884990224765275
|
||
@@ 8 3 -108.479126428460049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1302 % / 0.3898 %
|
||
|
||
||T1||/||T2|| : 13.8302
|
||
|
||
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 | | 0.662008 |
|
||
| 6 3 | 2 1 | 42 | | 0.233178 |
|
||
| 7 2 | 1 1 | 25 | | 0.661995 |
|
||
| 7 2 | 2 1 | 26 | | 0.233172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003118 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003060 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003355 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003573 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003753 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003124 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003320 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003190 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004931 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003949 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003015 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003775 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006003 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004503 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003699 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003320 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007578 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003774 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003022 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006003 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006858 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004503 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003698 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003191 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004931 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003949 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003015 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.003355 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003656 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003573 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003753 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003124 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003118 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003060 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003396 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006924 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005069 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004130 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003735 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004283 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003981 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003113 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003341 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005344 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.002903 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003241 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003797 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003308 |
|
||
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.002947 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003044 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004658 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005974 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003232 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003270 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003296 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003318 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006460 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004585 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.002977 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003396 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004129 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003735 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006924 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005069 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005344 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.002903 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004283 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003980 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003113 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003341 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006460 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003308 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003044 |
|
||
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.002947 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004585 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003241 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003797 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004658 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005973 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003233 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003270 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003297 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003319 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.002977 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003715 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003404 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003568 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003087 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005799 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003472 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003117 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003752 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004182 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003469 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004803 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003250 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003421 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003288 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003420 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003611 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004316 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003577 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003362 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004810 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008643 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004557 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003535 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003055 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003617 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003404 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003568 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003087 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008642 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004557 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003535 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003055 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003469 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.004802 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003250 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003421 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003288 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003420 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003611 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004316 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003577 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007578 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005798 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003022 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003472 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006858 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003117 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003752 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003361 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004809 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004181 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003656 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.5265 %
|
||
|
||
||T1||/||T2|| : 12.0072
|
||
|
||
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 | | 0.669912 |
|
||
| 6 3 | 2 1 | 42 | | 0.213436 |
|
||
| 7 2 | 1 1 | 25 | | -0.669904 |
|
||
| 7 2 | 2 1 | 26 | | -0.213433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003614 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004517 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003671 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004331 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003392 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003927 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003485 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003365 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006478 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003611 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003680 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004259 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006496 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004543 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004025 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003480 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003687 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.003927 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003485 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003365 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007706 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.004259 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003940 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006496 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007541 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004543 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004025 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006478 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003611 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003680 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003480 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003687 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004516 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004365 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003671 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004331 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003392 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003614 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003528 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004353 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003897 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004353 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003897 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015701 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006210 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006154 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009003 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011647 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.003724 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006219 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.003724 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004993 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003442 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003387 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.003808 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005425 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004775 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006113 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003480 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003429 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003364 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003727 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005425 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003528 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004353 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003897 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004353 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003897 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015701 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006210 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006154 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011647 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006219 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004993 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003443 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003727 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005425 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005425 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003387 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003807 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004775 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006113 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003480 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003429 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003364 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.003927 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003485 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003781 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005799 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004778 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003499 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005507 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003660 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005164 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003365 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003533 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.003503 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.003722 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003597 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003986 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004576 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003687 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003670 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005145 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003388 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009236 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004760 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003790 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003941 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003321 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003927 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003485 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003781 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009235 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004760 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003790 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003660 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005164 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003365 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003533 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003503 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003722 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003986 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004576 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003687 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007706 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005799 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003940 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004778 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007542 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003499 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003670 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005145 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005507 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004365 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003597 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003941 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003389 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199310
|
||
|
||
|
||
Printed all double excitations greater than 0.003320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3175 % / 0.8547 %
|
||
|
||
||T1||/||T2|| : 9.1821
|
||
|
||
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 | | -0.231032 |
|
||
| 6 3 | 2 1 | 42 | | 0.658070 |
|
||
| 7 2 | 1 1 | 25 | | -0.231008 |
|
||
| 7 2 | 2 1 | 26 | | 0.657999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006627 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007284 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009774 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012239 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012235 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004548 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004379 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009776 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.017543 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007284 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008853 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006627 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006093 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005054 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005603 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009827 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010277 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005545 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005761 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005546 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009307 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005623 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004547 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006730 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.009856 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005758 |
|
||
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004805 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004334 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006306 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004723 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005601 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006091 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005054 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009826 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010278 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005762 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009306 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005622 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005778 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005910 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004549 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006731 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.009858 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005760 |
|
||
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004805 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004334 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006307 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004724 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016669 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008164 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.015485 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005871 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006693 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.013312 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009119 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015176 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007141 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010383 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007175 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008925 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005276 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004470 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.006262 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.013472 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005316 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008384 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010372 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009994 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | 0.007333 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | -0.009072 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015644 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007353 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007058 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006978 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.010122 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007549 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015647 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007353 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009118 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015176 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007143 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010385 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005278 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007175 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008924 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.013474 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005318 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.008384 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016673 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004548 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008164 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004380 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010375 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009997 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | 0.007334 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | -0.009074 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007059 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006979 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.017545 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.013314 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004470 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008855 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.006264 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.010124 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007550 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.015487 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005871 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198824
|
||
|
||
|
||
Printed all double excitations greater than 0.004331
|
||
|
||
|
||
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 : -109.3862481841786121
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3801730140866368
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3868960175539513
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3876694324874279
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3878381647872402
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3878629801144768
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3878705863310188
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3878712978984140
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3878713240541742
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3878713172093455
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.387871317209
|
||
Final 2-norm of the CC vector function: 1.02159252D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
|
||
Total RSTAR energy: -109.3862481842
|
||
|
||
Total CCSD energy: -109.3878713172
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.6120805491 16.6555589883
|
||
2 0.6819988307 18.5581322129
|
||
3 0.7271228468 19.7860191514
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.775790768134001
|
||
@@ 1 2 -108.705872486511325
|
||
@@ 1 3 -108.660748470436999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4650 %
|
||
|
||
Double Excitation Contribution : 5.5350 %
|
||
|
||
||T1||/||T2|| : 4.1312
|
||
|
||
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 | | 0.952004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057077 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079913 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052900 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079913 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.194386
|
||
|
||
Printed all double excitations greater than 0.047053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7075 %
|
||
|
||
Double Excitation Contribution : 5.2925 %
|
||
|
||
||T1||/||T2|| : 4.2302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.597132 |
|
||
| 2 2 | 1 1 | 82 | | 0.268929 |
|
||
| 3 3 | 1 1 | 97 | | 0.268928 |
|
||
| 5 5 | 1 2 | 140 | | 0.653830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046600 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.051373 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.047328 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.050258 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.050258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.194636
|
||
|
||
Printed all double excitations greater than 0.046011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0458 %
|
||
|
||
Double Excitation Contribution : 6.9542 %
|
||
|
||
||T1||/||T2|| : 3.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.691641 |
|
||
| 5 5 | 1 2 | 140 | | 0.656427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.082071 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.082071 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.068769 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.068769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192920
|
||
|
||
Printed all double excitations greater than 0.052742
|
||
|
||
--------------------------
|
||
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 0.5636194319 15.3368649101
|
||
2 0.6574195852 17.8892969209
|
||
3 0.7075091063 19.2523021235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.824251885293236
|
||
@@ 1 2 -108.730451731976601
|
||
@@ 1 3 -108.680362210912349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3412 % / 0.9934 %
|
||
|
||
||T1||/||T2|| : 8.5984
|
||
|
||
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 | | 0.943291 |
|
||
| 5 5 | 1 2 | 140 | | -0.231523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036250 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024372 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036250 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2588 % / 1.2333 %
|
||
|
||
||T1||/||T2|| : 8.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.698284 |
|
||
| 5 5 | 1 2 | 140 | | 0.671626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025696 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3229 % / 0.8119 %
|
||
|
||
||T1||/||T2|| : 9.3340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.224556 |
|
||
| 2 2 | 1 1 | 82 | | -0.659046 |
|
||
| 3 3 | 1 1 | 97 | | -0.659016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5467419220 14.8776045029
|
||
2 0.6391972551 17.3934420955
|
||
3 0.6842014199 18.6180677144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.841129395222296
|
||
@@ 2 2 -108.748674062073547
|
||
@@ 2 3 -108.703669897291135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4608 %
|
||
|
||
Double Excitation Contribution : 8.5392 %
|
||
|
||
||T1||/||T2|| : 3.2727
|
||
|
||
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 | | 0.923958 |
|
||
| 6 5 | 2 2 | 98 | | 0.204195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.162677 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.074443 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098855 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.059944 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.063347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191270
|
||
|
||
Printed all double excitations greater than 0.058444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6725 %
|
||
|
||
Double Excitation Contribution : 5.3275 %
|
||
|
||
||T1||/||T2|| : 4.2155
|
||
|
||
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 | | 0.960502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075664 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.051016 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077321 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.050853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194600
|
||
|
||
Printed all double excitations greater than 0.046163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0795 %
|
||
|
||
Double Excitation Contribution : 3.9205 %
|
||
|
||
||T1||/||T2|| : 4.9504
|
||
|
||
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 | | 0.962957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.043194 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062305 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045378 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043914 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4557115870 12.4005430830
|
||
2 0.6258635540 17.0306136313
|
||
3 0.6738659669 18.3368257303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.932159730203182
|
||
@@ 2 2 -108.762007763193083
|
||
@@ 2 3 -108.714005350348017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 1.2381 %
|
||
|
||
||T1||/||T2|| : 8.2044
|
||
|
||
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 | | 0.938899 |
|
||
| 6 5 | 2 2 | 98 | | 0.304283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028139 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.025212 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.049738 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028834 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3210 % / 1.1916 %
|
||
|
||
||T1||/||T2|| : 8.0694
|
||
|
||
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 | | 0.288258 |
|
||
| 2 1 | 1 3 | 31 | | 0.936208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038237 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.7528
|
||
|
||
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 | | 0.926689 |
|
||
| 2 1 | 1 3 | 31 | | -0.295938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.025121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5467419220 14.8776045029
|
||
2 0.6391972551 17.3934420955
|
||
3 0.6842014199 18.6180677144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.841129395222296
|
||
@@ 3 2 -108.748674062073604
|
||
@@ 3 3 -108.703669897291135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4608 %
|
||
|
||
Double Excitation Contribution : 8.5392 %
|
||
|
||
||T1||/||T2|| : 3.2727
|
||
|
||
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 | | 0.923958 |
|
||
| 7 5 | 2 2 | 98 | | 0.204195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.059944 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098855 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.162677 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.074443 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.063347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191270
|
||
|
||
Printed all double excitations greater than 0.058444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6725 %
|
||
|
||
Double Excitation Contribution : 5.3275 %
|
||
|
||
||T1||/||T2|| : 4.2155
|
||
|
||
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 | | 0.960502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077321 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.050853 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.075664 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.051016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194600
|
||
|
||
Printed all double excitations greater than 0.046163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0795 %
|
||
|
||
Double Excitation Contribution : 3.9205 %
|
||
|
||
||T1||/||T2|| : 4.9504
|
||
|
||
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 | | 0.962957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.043194 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045378 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062305 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043914 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039601
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4557115870 12.4005430830
|
||
2 0.6258635540 17.0306136313
|
||
3 0.6738659669 18.3368257303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.932159730203182
|
||
@@ 3 2 -108.762007763193139
|
||
@@ 3 3 -108.714005350348032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 1.2381 %
|
||
|
||
||T1||/||T2|| : 8.2044
|
||
|
||
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 | | 0.938899 |
|
||
| 7 5 | 2 2 | 98 | | 0.304283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.049738 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028834 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028139 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.025212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198531
|
||
|
||
|
||
Printed all double excitations greater than 0.024198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3210 % / 1.1916 %
|
||
|
||
||T1||/||T2|| : 8.0694
|
||
|
||
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 | | 0.288258 |
|
||
| 3 1 | 1 3 | 31 | | 0.936208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037098 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198482
|
||
|
||
|
||
Printed all double excitations greater than 0.024597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.0253 %
|
||
|
||
||T1||/||T2|| : 8.7528
|
||
|
||
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 | | 0.926689 |
|
||
| 3 1 | 1 3 | 31 | | -0.295938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.025121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7274952523 19.7961528209
|
||
2 0.7321250889 19.9221370831
|
||
3 0.9442055529 25.6931400721
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.660376064922943
|
||
@@ 4 2 -108.655746228336056
|
||
@@ 4 3 -108.443665764345937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0125 %
|
||
|
||
Double Excitation Contribution : 3.9875 %
|
||
|
||
||T1||/||T2|| : 4.9069
|
||
|
||
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 | | 0.689214 |
|
||
| 3 2 | 1 1 | 25 | | 0.689214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040775 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1771 %
|
||
|
||
Double Excitation Contribution : 3.8229 %
|
||
|
||
||T1||/||T2|| : 5.0158
|
||
|
||
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 | | -0.689936 |
|
||
| 3 2 | 1 1 | 25 | | 0.689936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008660 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010047 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010047 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.008660 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013401 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011508 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010626 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010883 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013401 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011508 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.010883 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021606 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015048 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029816 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.016866 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013401 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.010883 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011508 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.010626 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013401 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.010883 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011508 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014364 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014364 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014364 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014364 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.025230 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.009587 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.021606 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029816 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015048 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.016866 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.025230 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.009587 |
|
||
| 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | -0.007828 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.008765 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.032653 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019063 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.008765 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020442 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.028541 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011382 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020631 |
|
||
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | 0.008061 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010467 |
|
||
| 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | 0.007828 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.008765 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035882 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013134 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016202 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008201 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.008606 |
|
||
| 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | -0.007828 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008468 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035882 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.008737 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.018577 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035882 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.008737 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018577 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.028541 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.011382 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020631 |
|
||
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | 0.008061 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.010467 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.008606 |
|
||
| 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | -0.007828 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008468 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035882 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013134 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016202 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008201 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.032653 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019063 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.008765 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020442 |
|
||
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | -0.008061 |
|
||
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | 0.008061 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.010515 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008609 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.011973 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009202 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.030696 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.017880 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.010515 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008609 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008248 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.008738 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.011973 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009202 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.030696 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.017880 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008248 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.008738 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010612 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008198 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010612 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008198 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.008050 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.020968 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.014107 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008004 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.008717 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.022969 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.014107 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | -0.007867 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.008849 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.010051 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009465 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008717 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.020968 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.014107 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | 0.007867 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.008050 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.010051 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.022969 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.014107 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009465 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.008849 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196140
|
||
|
||
Printed all double excitations greater than 0.007821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0089 %
|
||
|
||
Double Excitation Contribution : 63.9911 %
|
||
|
||
||T1||/||T2|| : 0.7501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.598015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.355283 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.617220 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.196621 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.196621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.120015
|
||
|
||
Printed all double excitations greater than 0.159989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7199127872 19.5898234491
|
||
2 0.7327186810 19.9382895455
|
||
3 0.9704819400 26.4081569393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.667958530048665
|
||
@@ 4 2 -108.655152636245475
|
||
@@ 4 3 -108.417389377168206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2242 % / 0.8830 %
|
||
|
||
||T1||/||T2|| : 9.4507
|
||
|
||
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 | | 0.698334 |
|
||
| 3 2 | 1 1 | 25 | | 0.698334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004338 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004798 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004798 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004338 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005725 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005006 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004222 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006756 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005764 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005409 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004630 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010331 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007363 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013928 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008046 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004222 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006756 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005409 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005764 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005725 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005006 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007399 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007588 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007399 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008716 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012917 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.004537 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004630 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010331 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013928 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007363 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.008046 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008716 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012917 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004537 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011162 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017006 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008462 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009617 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004475 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008333 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010438 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010363 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014624 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004740 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005960 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006064 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010436 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004571 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005306 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016551 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006924 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008263 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004366 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004532 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006293 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004337 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015720 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004325 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009172 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009214 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015720 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004325 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009214 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010363 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014624 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004740 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005960 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006064 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010436 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004571 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005306 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004532 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006293 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004337 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016551 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006924 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008263 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004366 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011162 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017006 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008462 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009617 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004475 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008333 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010438 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009172 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005859 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004373 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005985 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004560 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015043 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.008766 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005859 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004373 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004571 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005985 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004560 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015043 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008766 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004571 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005164 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005164 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.004876 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006476 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.004347 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008276 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004682 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004388 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005012 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.012741 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007261 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004824 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005208 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005012 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008276 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004682 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004824 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.004876 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.004347 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006476 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.012741 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007261 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005208 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.004388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.004209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2359 % / 0.9827 %
|
||
|
||
||T1||/||T2|| : 9.0033
|
||
|
||
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 | | -0.699283 |
|
||
| 3 2 | 1 1 | 25 | | 0.699283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005890 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005018 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005018 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005936 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005154 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005936 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005154 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005088 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010971 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007635 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014694 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008683 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005936 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005154 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005936 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005154 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007803 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004783 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004783 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005695 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006108 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005695 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009701 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013204 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004651 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005088 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010971 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014694 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007635 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008683 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009701 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013204 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004651 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004454 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011096 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017254 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008222 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009483 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004454 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008276 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010415 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010238 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014668 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004699 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005975 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005994 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010495 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004555 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004454 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018918 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007036 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008436 |
|
||
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004860 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006413 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017152 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010412 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009225 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.017152 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009225 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.010238 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014668 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004699 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.005975 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.005994 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010495 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004555 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005346 |
|
||
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004860 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006413 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018918 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007036 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008436 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.011096 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.017254 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008222 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009483 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004454 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008276 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010415 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010412 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005751 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004447 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005811 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004479 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.015112 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009116 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005751 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.004447 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004636 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005811 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004479 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015112 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009116 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004636 |
|
||
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | 0.004574 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005166 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005166 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006422 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007576 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007688 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007964 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005075 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005169 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004470 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.014480 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.009215 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006014 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004470 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007964 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005075 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.006422 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007688 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007576 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.014480 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.009215 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006014 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.004416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3843 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 1.3334 %
|
||
|
||
||T1||/||T2|| : 7.8033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.986581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040674 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.026067 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040674 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.026067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5072824470 13.8038575694
|
||
2 0.6042935582 16.4436641866
|
||
3 0.6451211505 17.5546394878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.880588870169021
|
||
@@ 5 2 -108.783577759052690
|
||
@@ 5 3 -108.742750166726196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6070 %
|
||
|
||
Double Excitation Contribution : 3.3930 %
|
||
|
||
||T1||/||T2|| : 5.3360
|
||
|
||
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 | | 0.664986 |
|
||
| 6 2 | 2 1 | 86 | | 0.197621 |
|
||
| 7 3 | 1 1 | 101 | | -0.664986 |
|
||
| 7 3 | 2 1 | 102 | | -0.197621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055501 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196578
|
||
|
||
Printed all double excitations greater than 0.036840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1049 %
|
||
|
||
Double Excitation Contribution : 4.8951 %
|
||
|
||
||T1||/||T2|| : 4.4078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.379268 |
|
||
| 5 1 | 1 3 | 57 | | 0.785605 |
|
||
| 6 2 | 1 1 | 85 | | -0.290252 |
|
||
| 7 3 | 1 1 | 101 | | -0.290252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063505 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053704 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.047322 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.047322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8360 %
|
||
|
||
Double Excitation Contribution : 6.1640 %
|
||
|
||
||T1||/||T2|| : 3.9017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.624335 |
|
||
| 5 1 | 1 3 | 57 | | -0.517198 |
|
||
| 6 2 | 1 1 | 85 | | -0.345990 |
|
||
| 7 3 | 1 1 | 101 | | -0.345990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.059548 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.062367 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.050000 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.059548 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.062367 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.050000 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.060385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.193738
|
||
|
||
Printed all double excitations greater than 0.049655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4149092141 11.2902540359
|
||
2 0.4572552140 12.4425473109
|
||
3 0.5875423212 15.9878398411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.972962103155126
|
||
@@ 5 2 -108.930616103183723
|
||
@@ 5 3 -108.800328996035375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.4388 %
|
||
|
||
||T1||/||T2|| : 13.0128
|
||
|
||
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 | | 0.649801 |
|
||
| 6 2 | 2 1 | 86 | | 0.257103 |
|
||
| 7 3 | 1 1 | 101 | | 0.649801 |
|
||
| 7 3 | 2 1 | 102 | | 0.257103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006234 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007172 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005286 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003992 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004709 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003299 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003141 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004216 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003765 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009812 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006612 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003113 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003109 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003299 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003141 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003992 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004709 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004216 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003765 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006612 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003113 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003109 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003233 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007172 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008092 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005286 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005482 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009812 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006234 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004478 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003318 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004992 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003097 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003397 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003346 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003165 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003397 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003346 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003165 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003735 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007967 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005674 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007967 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005674 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003761 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003761 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007849 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003776 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003277 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004686 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004746 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003518 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003593 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003251 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007849 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003776 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003277 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005615 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003935 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003819 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007677 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004430 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008536 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003939 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003564 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003092 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004017 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005706 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003166 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005862 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003432 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008536 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003939 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005706 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003166 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003895 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003167 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003735 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007967 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005674 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007967 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005674 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003761 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003761 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004686 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004746 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003518 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003593 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007849 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003776 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003251 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007849 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003776 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003277 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003277 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008536 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003939 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005706 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003166 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005862 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003432 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005615 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003935 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003819 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007677 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004430 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008536 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003939 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003564 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003092 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004017 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005706 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003166 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003895 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003167 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003299 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003299 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008092 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005482 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004478 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003318 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004992 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003233 |
|
||
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
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 : 12.4425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.5130 %
|
||
|
||
||T1||/||T2|| : 12.6098
|
||
|
||
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 | | -0.660552 |
|
||
| 6 2 | 2 1 | 86 | | -0.236074 |
|
||
| 7 3 | 1 1 | 101 | | 0.660552 |
|
||
| 7 3 | 2 1 | 102 | | 0.236074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006229 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010361 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006956 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003458 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004822 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006415 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004046 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006400 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003627 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003952 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004229 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003826 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003493 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003966 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003183 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003412 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005112 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004055 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003276 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010050 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003522 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005668 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003228 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003183 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003412 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003458 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004822 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003952 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005112 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004055 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003276 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003522 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005668 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003228 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004229 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003493 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003966 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005260 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010361 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005227 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006956 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010050 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006229 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006415 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004046 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006400 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003627 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003826 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003823 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008133 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005958 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004247 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004163 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003737 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004671 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004968 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003759 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003731 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003637 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003342 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007790 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003799 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003318 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006422 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004324 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003552 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003791 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004238 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008016 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004509 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008366 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003843 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003563 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004169 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005652 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003880 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003823 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004247 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004163 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008133 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005958 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003737 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004671 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004968 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003759 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003731 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003637 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003342 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007790 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003799 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003318 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003791 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003552 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006422 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004324 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004238 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008016 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004509 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008366 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003843 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003563 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004169 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005652 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003880 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003736 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004462 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003945 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005134 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003525 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005209 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003374 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005291 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003813 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003736 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004462 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003945 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005134 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005260 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003525 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005227 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005209 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003374 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005291 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 1.0102 %
|
||
|
||
||T1||/||T2|| : 8.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.381114 |
|
||
| 5 1 | 1 3 | 57 | | 0.886125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.022641 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031116 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198733
|
||
|
||
|
||
Printed all double excitations greater than 0.022479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4335889090 11.7985543914
|
||
2 0.7144120128 19.4401397635
|
||
3 0.7232625202 19.6809743224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.954282408229204
|
||
@@ 6 2 -108.673459304447874
|
||
@@ 6 3 -108.664608796987608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5409 %
|
||
|
||
Double Excitation Contribution : 5.4591 %
|
||
|
||
||T1||/||T2|| : 4.1615
|
||
|
||
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 | | 0.933110 |
|
||
| 6 1 | 2 3 | 34 | | 0.255988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.074821 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.058506 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194464
|
||
|
||
Printed all double excitations greater than 0.046730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6353 %
|
||
|
||
Double Excitation Contribution : 6.3647 %
|
||
|
||
||T1||/||T2|| : 3.8356
|
||
|
||
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 | | 0.947298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.056960 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.089504 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.086055 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.057117 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.058945 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.050885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.193531
|
||
|
||
Printed all double excitations greater than 0.050457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7938 %
|
||
|
||
Double Excitation Contribution : 4.2062 %
|
||
|
||
||T1||/||T2|| : 4.7722
|
||
|
||
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 | | 0.967837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044302 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053098 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046292 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059191 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042757 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.044000 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041018
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3818991081 10.3920033587
|
||
2 0.7009886642 19.0748718691
|
||
3 0.7210343621 19.6203430566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.005972209154521
|
||
@@ 6 2 -108.686882652982547
|
||
@@ 6 3 -108.666836955075098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.9480 %
|
||
|
||
||T1||/||T2|| : 9.1546
|
||
|
||
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 | | 0.942412 |
|
||
| 6 1 | 2 3 | 34 | | 0.303202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041148 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.024932 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023801 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.3338 %
|
||
|
||
||T1||/||T2|| : 7.8832
|
||
|
||
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 | | 0.822784 |
|
||
| 5 2 | 1 1 | 49 | | -0.478067 |
|
||
| 6 1 | 2 3 | 34 | | -0.230402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036883 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.038524 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025265 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2845 % / 1.2969 %
|
||
|
||
||T1||/||T2|| : 7.8887
|
||
|
||
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 | | 0.479536 |
|
||
| 5 2 | 1 1 | 49 | | 0.858485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4335889090 11.7985543914
|
||
2 0.7144120128 19.4401397635
|
||
3 0.7232625202 19.6809743224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.954282408229190
|
||
@@ 7 2 -108.673459304447945
|
||
@@ 7 3 -108.664608796987622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5409 %
|
||
|
||
Double Excitation Contribution : 5.4591 %
|
||
|
||
||T1||/||T2|| : 4.1615
|
||
|
||
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 | | 0.933110 |
|
||
| 7 1 | 2 3 | 34 | | 0.255988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117448 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.058506 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.074821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194464
|
||
|
||
Printed all double excitations greater than 0.046730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6353 %
|
||
|
||
Double Excitation Contribution : 6.3647 %
|
||
|
||
||T1||/||T2|| : 3.8356
|
||
|
||
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 | | 0.947298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.057117 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.086055 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.089504 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.056960 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.050885 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.058945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.193531
|
||
|
||
Printed all double excitations greater than 0.050457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7938 %
|
||
|
||
Double Excitation Contribution : 4.2062 %
|
||
|
||
||T1||/||T2|| : 4.7722
|
||
|
||
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 | | 0.967837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044302 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059191 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042757 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.044000 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042515 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046292 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
Printed all double excitations greater than 0.041018
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3818991081 10.3920033587
|
||
2 0.7009886642 19.0748718691
|
||
3 0.7210343621 19.6203430566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.005972209154521
|
||
@@ 7 2 -108.686882652982575
|
||
@@ 7 3 -108.666836955075112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2312 % / 0.9480 %
|
||
|
||
||T1||/||T2|| : 9.1546
|
||
|
||
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 | | 0.942412 |
|
||
| 7 1 | 2 3 | 34 | | 0.303202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023801 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.024932 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.022615 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.3338 %
|
||
|
||
||T1||/||T2|| : 7.8832
|
||
|
||
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 | | 0.822784 |
|
||
| 5 3 | 1 1 | 57 | | -0.478067 |
|
||
| 7 1 | 2 3 | 34 | | -0.230402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.038524 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036883 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025265 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2845 % / 1.2969 %
|
||
|
||
||T1||/||T2|| : 7.8887
|
||
|
||
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 | | 0.479536 |
|
||
| 5 3 | 1 1 | 57 | | 0.858485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198412
|
||
|
||
|
||
Printed all double excitations greater than 0.025151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4944017957 13.4533572170
|
||
2 0.5072824095 13.8038565481
|
||
3 0.9109794834 24.7890127303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.893469521505850
|
||
@@ 8 2 -108.880588907701480
|
||
@@ 8 3 -108.476891833806334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5592 %
|
||
|
||
Double Excitation Contribution : 2.4408 %
|
||
|
||
||T1||/||T2|| : 6.3222
|
||
|
||
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 | | 0.663114 |
|
||
| 6 3 | 2 1 | 42 | | 0.214081 |
|
||
| 7 2 | 1 1 | 25 | | -0.663113 |
|
||
| 7 2 | 2 1 | 26 | | -0.214081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009378 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007943 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008471 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007756 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006476 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008811 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007922 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010512 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010019 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009546 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008196 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010239 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015776 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008540 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010239 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010647 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007694 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008811 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007922 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010512 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015776 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008540 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010239 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010019 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009546 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008196 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010239 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010647 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007694 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008471 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007756 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006476 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009378 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007943 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007605 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016190 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011807 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016190 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011807 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006994 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006994 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006918 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008957 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010149 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007570 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007652 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016005 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007548 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016005 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007548 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006555 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006555 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007519 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007519 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007028 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007028 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017509 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007962 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017509 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007962 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011520 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011520 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008446 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006449 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007605 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016190 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011807 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016190 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011807 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006994 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006994 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016005 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007548 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006555 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006918 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008957 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010149 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007570 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007652 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016005 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007548 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006555 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017509 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007962 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007519 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007028 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007519 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007028 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011520 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017509 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007962 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011520 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008446 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006449 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008811 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.007922 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007552 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009200 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010239 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007469 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.006801 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007400 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010479 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010512 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008345 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007213 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007587 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007957 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010151 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010647 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006274 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007694 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011426 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006470 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.014730 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015430 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010239 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010480 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008026 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008811 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.007922 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.014730 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015430 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010239 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010480 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010512 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008345 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007213 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007957 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010151 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010647 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007552 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009200 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010239 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007469 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006274 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007694 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011426 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010479 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007587 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008026 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.006801 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007400 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197544
|
||
|
||
Printed all double excitations greater than 0.006249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6070 %
|
||
|
||
Double Excitation Contribution : 3.3930 %
|
||
|
||
||T1||/||T2|| : 5.3360
|
||
|
||
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 | | 0.664985 |
|
||
| 6 3 | 2 1 | 42 | | 0.197627 |
|
||
| 7 2 | 1 1 | 25 | | 0.664985 |
|
||
| 7 2 | 2 1 | 26 | | 0.197627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055500 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196578
|
||
|
||
Printed all double excitations greater than 0.036840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8568 %
|
||
|
||
Double Excitation Contribution : 5.1432 %
|
||
|
||
||T1||/||T2|| : 4.2946
|
||
|
||
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 | | 0.653548 |
|
||
| 7 2 | 2 1 | 26 | | 0.658181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.048427 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.048160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.194789
|
||
|
||
Printed all double excitations greater than 0.045357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4572555507 12.4425564732
|
||
2 0.4896958972 13.3253032034
|
||
3 0.8990691561 24.4649162368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.930615766473252
|
||
@@ 8 2 -108.898175420059161
|
||
@@ 8 3 -108.488802161152762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 0.5130 %
|
||
|
||
||T1||/||T2|| : 12.6099
|
||
|
||
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 | | 0.660550 |
|
||
| 6 3 | 2 1 | 42 | | 0.236078 |
|
||
| 7 2 | 1 1 | 25 | | 0.660550 |
|
||
| 7 2 | 2 1 | 26 | | 0.236078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003189 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004384 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003579 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004174 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003183 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004725 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003557 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004956 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005849 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004859 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003615 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003183 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005260 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004956 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.005849 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005228 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004859 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003615 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004725 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003557 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004384 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003579 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004174 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003189 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003824 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008131 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005957 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004246 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004163 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003736 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004672 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004968 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003758 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003732 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007793 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003799 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003633 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003342 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003320 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006421 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004324 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003791 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003552 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004238 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008016 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004510 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003374 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003563 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004169 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008367 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003844 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005652 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003878 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003824 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004246 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004163 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008131 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005957 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003736 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007793 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003799 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003320 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004672 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004968 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003758 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003732 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003633 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003342 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008367 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003844 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003791 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003552 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005652 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006421 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004324 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004238 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008016 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004510 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003374 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003563 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004169 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003878 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003736 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004461 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003412 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003944 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003646 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004263 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005208 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003537 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004884 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.005113 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005139 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004056 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003276 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003535 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003459 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004823 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005291 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003813 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003519 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005668 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003207 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008617 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005883 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004056 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003227 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003950 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003736 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004461 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003412 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003944 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008617 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005883 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004056 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005113 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005139 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004056 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003276 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003459 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004823 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005291 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005260 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003646 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004263 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005228 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005208 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003537 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003813 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003519 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005668 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003227 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004884 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003535 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003950 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1381 % / 0.8558 %
|
||
|
||
||T1||/||T2|| : 9.9807
|
||
|
||
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 | | 0.667339 |
|
||
| 6 3 | 2 1 | 42 | | 0.217601 |
|
||
| 7 2 | 1 1 | 25 | | -0.667339 |
|
||
| 7 2 | 2 1 | 26 | | -0.217601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028063 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199004
|
||
|
||
|
||
Printed all double excitations greater than 0.019939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2600 % / 1.3124 %
|
||
|
||
||T1||/||T2|| : 7.9118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.235819 |
|
||
| 6 3 | 2 1 | 42 | | 0.654247 |
|
||
| 7 2 | 1 1 | 25 | | -0.235812 |
|
||
| 7 2 | 2 1 | 26 | | 0.654224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025779 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025079
|
||
|
||
|
||
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 : -109.3878713172093455
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4050446970228307
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4043132173352149
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4047673282332340
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4047839303968317
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4047852944920436
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4047863436401684
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4047869926828014
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4047870163928167
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4047870313804935
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4047870350357385
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.404787035036
|
||
Final 2-norm of the CC vector function: 1.37803377D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
|
||
Total RSTAR energy: -109.3878713172
|
||
|
||
Total CC3 energy: -109.4047870350
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.727123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6072857466 16.5250857753
|
||
2 0.6778871794 18.4462484899
|
||
3 0.7228933659 19.6709291231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.797501288458420
|
||
@@ 1 2 -108.726899855627266
|
||
@@ 1 3 -108.681893669108831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6436 %
|
||
|
||
Double Excitation Contribution : 7.3564 %
|
||
|
||
||T1||/||T2|| : 3.5487
|
||
|
||
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 | | 0.943020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071197 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095178 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059443 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095178 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192503
|
||
|
||
Printed all double excitations greater than 0.054245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2501 %
|
||
|
||
Double Excitation Contribution : 6.7499 %
|
||
|
||
||T1||/||T2|| : 3.7169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.593177 |
|
||
| 2 2 | 1 1 | 82 | | 0.275991 |
|
||
| 3 3 | 1 1 | 97 | | 0.275991 |
|
||
| 5 5 | 1 2 | 140 | | 0.641898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054282 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058885 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053675 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061153 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193132
|
||
|
||
Printed all double excitations greater than 0.051961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0938 %
|
||
|
||
Double Excitation Contribution : 9.9062 %
|
||
|
||
||T1||/||T2|| : 3.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.678047 |
|
||
| 5 5 | 1 2 | 140 | | 0.649655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063631 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105535 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105535 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081829 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.189836
|
||
|
||
Printed all double excitations greater than 0.062948
|
||
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= 0.722893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607282 16.524990
|
||
2 0.677889 18.446307
|
||
3 0.722898 19.671066
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.681888653442314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6438 %
|
||
|
||
Double Excitation Contribution : 7.3562 %
|
||
|
||
||T1||/||T2|| : 3.5488
|
||
|
||
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 | | 0.943020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071195 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095175 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059442 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095175 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192503
|
||
|
||
Printed all double excitations greater than 0.054245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2504 %
|
||
|
||
Double Excitation Contribution : 6.7496 %
|
||
|
||
||T1||/||T2|| : 3.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.593200 |
|
||
| 2 2 | 1 1 | 82 | | 0.275996 |
|
||
| 3 3 | 1 1 | 97 | | 0.275996 |
|
||
| 5 5 | 1 2 | 140 | | 0.641871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054290 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058881 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053676 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061140 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0985 %
|
||
|
||
Double Excitation Contribution : 9.9015 %
|
||
|
||
||T1||/||T2|| : 3.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.678064 |
|
||
| 5 5 | 1 2 | 140 | | 0.649673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063609 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105501 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105501 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081807 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.189840
|
||
|
||
Printed all double excitations greater than 0.062933
|
||
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= 0.677889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607327 16.526208
|
||
2 0.677947 18.447879
|
||
|
||
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.726839950188321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6795 %
|
||
|
||
Double Excitation Contribution : 7.3205 %
|
||
|
||
||T1||/||T2|| : 3.5581
|
||
|
||
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 | | 0.943218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070857 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094878 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059347 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094878 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.192540
|
||
|
||
Printed all double excitations greater than 0.054113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2778 %
|
||
|
||
Double Excitation Contribution : 6.7222 %
|
||
|
||
||T1||/||T2|| : 3.7251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.593274 |
|
||
| 2 2 | 1 1 | 82 | | 0.275872 |
|
||
| 3 3 | 1 1 | 97 | | 0.275872 |
|
||
| 5 5 | 1 2 | 140 | | 0.642080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054119 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058720 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053552 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.060923 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.060923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193161
|
||
|
||
Printed all double excitations greater than 0.051855
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607388 16.527868
|
||
|
||
Converged root to diff. -0.000061 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.797399032037745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7300 %
|
||
|
||
Double Excitation Contribution : 7.2700 %
|
||
|
||
||T1||/||T2|| : 3.5714
|
||
|
||
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 | | 0.943507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070401 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094461 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059207 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094461 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.192593
|
||
|
||
Printed all double excitations greater than 0.053926
|
||
|
||
--------------------------
|
||
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= 0.707509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5597678961 15.2320592897
|
||
2 0.6544468323 17.8084041985
|
||
3 0.7011697245 19.0797987706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.845019138917493
|
||
@@ 1 2 -108.750340202743516
|
||
@@ 1 3 -108.703617310504910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.2777 %
|
||
|
||
||T1||/||T2|| : 7.5508
|
||
|
||
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 | | 0.941417 |
|
||
| 5 5 | 1 2 | 140 | | -0.233030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042390 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027112 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042390 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3333 % / 1.6218 %
|
||
|
||
||T1||/||T2|| : 7.0814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.698183 |
|
||
| 5 5 | 1 2 | 140 | | 0.669369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028764 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031371 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4151 % / 1.0183 %
|
||
|
||
||T1||/||T2|| : 8.2924
|
||
|
||
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 | | -0.669057 |
|
||
| 3 3 | 1 1 | 97 | | -0.669045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023945
|
||
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= 0.701170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559758 15.231784
|
||
2 0.654435 17.808070
|
||
3 0.701173 19.079892
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.703613867735356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.2778 %
|
||
|
||
||T1||/||T2|| : 7.5506
|
||
|
||
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 | | 0.941434 |
|
||
| 5 5 | 1 2 | 140 | | -0.232974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042392 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027113 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042392 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3333 % / 1.6218 %
|
||
|
||
||T1||/||T2|| : 7.0816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.698173 |
|
||
| 5 5 | 1 2 | 140 | | 0.669393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028763 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031372 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4151 % / 1.0183 %
|
||
|
||
||T1||/||T2|| : 8.2924
|
||
|
||
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 | | -0.669058 |
|
||
| 3 3 | 1 1 | 97 | | -0.669046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
|
||
Printed all single excitations greater than 0.198561
|
||
|
||
|
||
Printed all double excitations greater than 0.023945
|
||
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= 0.654435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559808 15.233157
|
||
2 0.654478 17.809244
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.750309328507939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4439 % / 1.2728 %
|
||
|
||
||T1||/||T2|| : 7.5665
|
||
|
||
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 | | 0.941506 |
|
||
| 5 5 | 1 2 | 140 | | -0.232866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042280 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027078 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042280 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198276
|
||
|
||
|
||
Printed all double excitations greater than 0.026205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3316 % / 1.6142 %
|
||
|
||
||T1||/||T2|| : 7.0987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.698140 |
|
||
| 5 5 | 1 2 | 140 | | 0.669490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028628 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031262 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198045
|
||
|
||
|
||
Printed all double excitations greater than 0.027899
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.559886 15.235273
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.844901029716652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4403 % / 1.2637 %
|
||
|
||
||T1||/||T2|| : 7.5949
|
||
|
||
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 | | 0.941621 |
|
||
| 5 5 | 1 2 | 140 | | -0.232667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042075 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027009 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042075 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198289
|
||
|
||
|
||
Printed all double excitations greater than 0.026108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.684201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5422128397 14.7543619050
|
||
2 0.6354010732 17.2901427306
|
||
3 0.6757524074 18.3881583893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.862574195322594
|
||
@@ 2 2 -108.769385961825265
|
||
@@ 2 3 -108.729034627608627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8959 %
|
||
|
||
Double Excitation Contribution : 12.1041 %
|
||
|
||
||T1||/||T2|| : 2.6947
|
||
|
||
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 | | 0.904962 |
|
||
| 6 5 | 2 2 | 98 | | 0.202060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203554 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088341 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124265 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074597 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187506
|
||
|
||
Printed all double excitations greater than 0.069582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0469 %
|
||
|
||
Double Excitation Contribution : 6.9531 %
|
||
|
||
||T1||/||T2|| : 3.6581
|
||
|
||
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 | | 0.953273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088810 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056724 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091383 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192922
|
||
|
||
Printed all double excitations greater than 0.052738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9887 %
|
||
|
||
Double Excitation Contribution : 5.0113 %
|
||
|
||
||T1||/||T2|| : 4.3537
|
||
|
||
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 | | 0.958134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050356 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073347 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055032 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052837 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044772
|
||
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= 0.675752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542231 14.754856
|
||
2 0.635408 17.290334
|
||
3 0.675781 18.388945
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.729005717909985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9036 %
|
||
|
||
Double Excitation Contribution : 12.0964 %
|
||
|
||
||T1||/||T2|| : 2.6957
|
||
|
||
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 | | 0.905005 |
|
||
| 6 5 | 2 2 | 98 | | 0.202057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203482 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088320 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124210 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074583 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187514
|
||
|
||
Printed all double excitations greater than 0.069560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0518 %
|
||
|
||
Double Excitation Contribution : 6.9482 %
|
||
|
||
||T1||/||T2|| : 3.6595
|
||
|
||
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 | | 0.953294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088774 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056712 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091346 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192927
|
||
|
||
Printed all double excitations greater than 0.052719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9918 %
|
||
|
||
Double Excitation Contribution : 5.0082 %
|
||
|
||
||T1||/||T2|| : 4.3551
|
||
|
||
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 | | 0.958149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050332 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073312 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055001 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052817 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194927
|
||
|
||
Printed all double excitations greater than 0.044758
|
||
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= 0.635408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542303 14.756817
|
||
2 0.635434 17.291027
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.769353450087678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9558 %
|
||
|
||
Double Excitation Contribution : 12.0442 %
|
||
|
||
||T1||/||T2|| : 2.7024
|
||
|
||
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 | | 0.905298 |
|
||
| 6 5 | 2 2 | 98 | | 0.202048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.202902 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088179 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123817 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074415 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187570
|
||
|
||
Printed all double excitations greater than 0.069409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0779 %
|
||
|
||
Double Excitation Contribution : 6.9221 %
|
||
|
||
||T1||/||T2|| : 3.6669
|
||
|
||
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 | | 0.953434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088574 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056648 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091128 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192954
|
||
|
||
Printed all double excitations greater than 0.052620
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542471 14.761390
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542471 14.761384
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.862316151336472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0664 %
|
||
|
||
Double Excitation Contribution : 11.9336 %
|
||
|
||
||T1||/||T2|| : 2.7166
|
||
|
||
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 | | 0.905921 |
|
||
| 6 5 | 2 2 | 98 | | 0.202002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201682 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.087864 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123030 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074056 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.187687
|
||
|
||
Printed all double excitations greater than 0.069090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.673866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4545884177 12.3699800906
|
||
2 0.6226681770 16.9436629984
|
||
3 0.6665982952 18.1390623243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.950198617366112
|
||
@@ 2 2 -108.782118858083550
|
||
@@ 2 3 -108.738188739838662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.1056
|
||
|
||
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 | | 0.936447 |
|
||
| 6 5 | 2 2 | 98 | | 0.304330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032941 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.5474 %
|
||
|
||
||T1||/||T2|| : 7.0657
|
||
|
||
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 | | 0.309213 |
|
||
| 2 1 | 1 3 | 31 | | 0.926955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044508 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 1.3381 %
|
||
|
||
||T1||/||T2|| : 7.6468
|
||
|
||
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 | | 0.923082 |
|
||
| 2 1 | 1 3 | 31 | | -0.302121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026754 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025934
|
||
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= 0.666598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454580 12.369761
|
||
2 0.622653 16.943238
|
||
3 0.666603 18.139177
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.738184515412499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.1056
|
||
|
||
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 | | 0.936448 |
|
||
| 6 5 | 2 2 | 98 | | 0.304328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032942 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.5476 %
|
||
|
||
||T1||/||T2|| : 7.0654
|
||
|
||
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 | | 0.309041 |
|
||
| 2 1 | 1 3 | 31 | | 0.927014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044510 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198026
|
||
|
||
|
||
Printed all double excitations greater than 0.028028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 1.3380 %
|
||
|
||
||T1||/||T2|| : 7.6470
|
||
|
||
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 | | 0.923121 |
|
||
| 2 1 | 1 3 | 31 | | -0.301998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026755 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025933
|
||
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= 0.622653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454640 12.371382
|
||
2 0.622697 16.944450
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.782089920342813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 1.6478 %
|
||
|
||
||T1||/||T2|| : 7.1199
|
||
|
||
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 | | 0.936504 |
|
||
| 6 5 | 2 2 | 98 | | 0.304284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032852 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030670 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062171 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034239 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198056
|
||
|
||
|
||
Printed all double excitations greater than 0.027817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4144 % / 1.5409 %
|
||
|
||
||T1||/||T2|| : 7.0812
|
||
|
||
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 | | 0.308921 |
|
||
| 2 1 | 1 3 | 31 | | 0.927108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044391 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027966
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454819 12.376267
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454820 12.376271
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.949967426817892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2838 % / 1.6258 %
|
||
|
||
||T1||/||T2|| : 7.1671
|
||
|
||
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 | | 0.936686 |
|
||
| 6 5 | 2 2 | 98 | | 0.304107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032581 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030390 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.061518 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034011 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 |
|
||
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.029733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198081
|
||
|
||
|
||
Printed all double excitations greater than 0.027638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.684201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5422128397 14.7543619050
|
||
2 0.6354010732 17.2901427305
|
||
3 0.6757524074 18.3881583893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.862574195322594
|
||
@@ 3 2 -108.769385961825392
|
||
@@ 3 3 -108.729034627608641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8959 %
|
||
|
||
Double Excitation Contribution : 12.1041 %
|
||
|
||
||T1||/||T2|| : 2.6947
|
||
|
||
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 | | 0.904962 |
|
||
| 7 5 | 2 2 | 98 | | 0.202060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074597 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124265 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203554 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088341 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187506
|
||
|
||
Printed all double excitations greater than 0.069582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0469 %
|
||
|
||
Double Excitation Contribution : 6.9531 %
|
||
|
||
||T1||/||T2|| : 3.6581
|
||
|
||
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 | | 0.953273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091383 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057051 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088810 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192922
|
||
|
||
Printed all double excitations greater than 0.052738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9887 %
|
||
|
||
Double Excitation Contribution : 5.0113 %
|
||
|
||
||T1||/||T2|| : 4.3537
|
||
|
||
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 | | 0.958134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050356 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055032 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073347 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052837 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194924
|
||
|
||
Printed all double excitations greater than 0.044772
|
||
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= 0.675752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542231 14.754856
|
||
2 0.635408 17.290334
|
||
3 0.675781 18.388945
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.729005717909999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9036 %
|
||
|
||
Double Excitation Contribution : 12.0964 %
|
||
|
||
||T1||/||T2|| : 2.6957
|
||
|
||
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 | | 0.905005 |
|
||
| 7 5 | 2 2 | 98 | | 0.202057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074583 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124210 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203482 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088320 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187514
|
||
|
||
Printed all double excitations greater than 0.069560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0518 %
|
||
|
||
Double Excitation Contribution : 6.9482 %
|
||
|
||
||T1||/||T2|| : 3.6595
|
||
|
||
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 | | 0.953294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091346 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057038 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088774 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.192927
|
||
|
||
Printed all double excitations greater than 0.052719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9918 %
|
||
|
||
Double Excitation Contribution : 5.0082 %
|
||
|
||
||T1||/||T2|| : 4.3551
|
||
|
||
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 | | 0.958149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050332 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055001 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073312 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052817 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194927
|
||
|
||
Printed all double excitations greater than 0.044758
|
||
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= 0.635408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542303 14.756817
|
||
2 0.635434 17.291027
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.769353450087806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9558 %
|
||
|
||
Double Excitation Contribution : 12.0442 %
|
||
|
||
||T1||/||T2|| : 2.7024
|
||
|
||
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 | | 0.905298 |
|
||
| 7 5 | 2 2 | 98 | | 0.202048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074415 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123817 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.202902 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088179 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.187570
|
||
|
||
Printed all double excitations greater than 0.069409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0779 %
|
||
|
||
Double Excitation Contribution : 6.9221 %
|
||
|
||
||T1||/||T2|| : 3.6669
|
||
|
||
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 | | 0.953434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091128 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056967 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088574 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192954
|
||
|
||
Printed all double excitations greater than 0.052620
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542471 14.761390
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542471 14.761384
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.862316151336458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0664 %
|
||
|
||
Double Excitation Contribution : 11.9336 %
|
||
|
||
||T1||/||T2|| : 2.7166
|
||
|
||
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 | | 0.905921 |
|
||
| 7 5 | 2 2 | 98 | | 0.202002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074056 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123030 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.201682 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.087864 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.187687
|
||
|
||
Printed all double excitations greater than 0.069090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.673866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4545884177 12.3699800906
|
||
2 0.6226681770 16.9436629984
|
||
3 0.6665982952 18.1390623243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.950198617366112
|
||
@@ 3 2 -108.782118858083663
|
||
@@ 3 3 -108.738188739838691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.1056
|
||
|
||
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 | | 0.936447 |
|
||
| 7 5 | 2 2 | 98 | | 0.304330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032941 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.5474 %
|
||
|
||
||T1||/||T2|| : 7.0657
|
||
|
||
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 | | 0.309213 |
|
||
| 3 1 | 1 3 | 31 | | 0.926955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043290 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 1.3381 %
|
||
|
||
||T1||/||T2|| : 7.6468
|
||
|
||
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 | | 0.923082 |
|
||
| 3 1 | 1 3 | 31 | | -0.302121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026754 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025934
|
||
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= 0.666598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454580 12.369761
|
||
2 0.622653 16.943238
|
||
3 0.666603 18.139177
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.738184515412527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
|
||
|
||
||T1||/||T2|| : 7.1056
|
||
|
||
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 | | 0.936448 |
|
||
| 7 5 | 2 2 | 98 | | 0.304328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032942 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.5476 %
|
||
|
||
||T1||/||T2|| : 7.0654
|
||
|
||
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 | | 0.309041 |
|
||
| 3 1 | 1 3 | 31 | | 0.927014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043293 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198026
|
||
|
||
|
||
Printed all double excitations greater than 0.028028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3434 % / 1.3380 %
|
||
|
||
||T1||/||T2|| : 7.6470
|
||
|
||
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 | | 0.923121 |
|
||
| 3 1 | 1 3 | 31 | | -0.301998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026755 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025933
|
||
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= 0.622653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454640 12.371382
|
||
2 0.622697 16.944450
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.782089920342926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2867 % / 1.6478 %
|
||
|
||
||T1||/||T2|| : 7.1199
|
||
|
||
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 | | 0.936504 |
|
||
| 7 5 | 2 2 | 98 | | 0.304284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062171 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034239 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032852 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030670 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198056
|
||
|
||
|
||
Printed all double excitations greater than 0.027817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4144 % / 1.5409 %
|
||
|
||
||T1||/||T2|| : 7.0812
|
||
|
||
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 | | 0.308921 |
|
||
| 3 1 | 1 3 | 31 | | 0.927108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043176 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198035
|
||
|
||
|
||
Printed all double excitations greater than 0.027966
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454819 12.376267
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.454819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.454820 12.376271
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.949967426817892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2838 % / 1.6258 %
|
||
|
||
||T1||/||T2|| : 7.1671
|
||
|
||
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 | | 0.936686 |
|
||
| 7 5 | 2 2 | 98 | | 0.304107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.061518 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034011 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032581 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030390 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.029733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198081
|
||
|
||
|
||
Printed all double excitations greater than 0.027638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.944206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7191930521 19.5702384615
|
||
2 0.7236292424 19.6909533414
|
||
3 0.8395605438 22.8456045243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.685593982946472
|
||
@@ 4 2 -108.681157792603642
|
||
@@ 4 3 -108.565226491254947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8604 %
|
||
|
||
Double Excitation Contribution : 5.1396 %
|
||
|
||
||T1||/||T2|| : 4.2961
|
||
|
||
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 | | 0.685156 |
|
||
| 3 2 | 1 1 | 25 | | 0.685156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047544 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046398 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046398 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.194793
|
||
|
||
Printed all double excitations greater than 0.045342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9725 %
|
||
|
||
Double Excitation Contribution : 5.0275 %
|
||
|
||
||T1||/||T2|| : 4.3463
|
||
|
||
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 | | -0.685670 |
|
||
| 3 2 | 1 1 | 25 | | 0.685670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010357 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010357 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014456 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011791 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012361 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011703 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014456 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011791 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011703 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023558 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016147 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.037094 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020347 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014456 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011703 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011791 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012361 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014456 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011703 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011791 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015955 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015955 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015955 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015955 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031676 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011768 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023558 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.037094 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016147 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020347 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031676 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011768 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009685 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038974 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023320 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009685 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022227 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033338 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012547 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022636 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011215 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009685 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043220 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013659 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018343 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.043220 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009069 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021112 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.043220 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009069 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021112 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033338 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012547 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022636 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011215 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.043220 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013659 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018343 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038974 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023320 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009685 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022227 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013082 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009804 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012938 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009887 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038852 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021827 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013082 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009804 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009270 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012938 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009887 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038852 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021827 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009270 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010911 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010911 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010822 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009865 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024396 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015660 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011069 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027355 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015660 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009611 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010822 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012824 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010490 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011069 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024396 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015660 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010822 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009865 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010822 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012824 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027355 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015660 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010490 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194908
|
||
|
||
Printed all double excitations greater than 0.008969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5046 %
|
||
|
||
Double Excitation Contribution : 96.4954 %
|
||
|
||
||T1||/||T2|| : 0.1906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.181298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.403694 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.790142 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249614 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.037441
|
||
|
||
Printed all double excitations greater than 0.196464
|
||
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= 0.839561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719538 19.579619
|
||
2 0.723983 19.700582
|
||
3 0.842781 22.933240
|
||
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= 0.842781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719530 19.579398
|
||
2 0.723975 19.700355
|
||
3 0.842685 22.930634
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.562101727356222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9063 %
|
||
|
||
Double Excitation Contribution : 5.0937 %
|
||
|
||
||T1||/||T2|| : 4.3165
|
||
|
||
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 | | 0.685318 |
|
||
| 3 2 | 1 1 | 25 | | 0.685318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047257 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046116 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046116 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194840
|
||
|
||
Printed all double excitations greater than 0.045139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0220 %
|
||
|
||
Double Excitation Contribution : 4.9780 %
|
||
|
||
||T1||/||T2|| : 4.3690
|
||
|
||
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 | | -0.685848 |
|
||
| 3 2 | 1 1 | 25 | | 0.685848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010348 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010348 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014429 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011788 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012299 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011672 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014429 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011788 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011672 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023501 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016120 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036706 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020193 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014429 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011672 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011788 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012299 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014429 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011672 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011788 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015905 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015905 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015905 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015905 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031404 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011697 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023501 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036706 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016120 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020193 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031404 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011697 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009650 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038686 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023144 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009650 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022183 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033132 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012511 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022576 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011200 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009650 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042938 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013644 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018290 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042938 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009060 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021051 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042938 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009060 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021051 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033132 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012511 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022576 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011200 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042938 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013644 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018290 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038686 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023144 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009650 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022183 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012984 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009766 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012911 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038421 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021649 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012984 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009766 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009258 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012911 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038421 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021649 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009258 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010905 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010905 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010731 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009831 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024312 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015637 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010963 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027240 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015637 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009599 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010731 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012758 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010470 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010963 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024312 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015637 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010731 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009831 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010731 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012758 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027240 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015637 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010470 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194959
|
||
|
||
Printed all double excitations greater than 0.008925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6750 %
|
||
|
||
Double Excitation Contribution : 96.3250 %
|
||
|
||
||T1||/||T2|| : 0.1953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.185828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.405984 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.787546 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249666 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.038340
|
||
|
||
Printed all double excitations greater than 0.196291
|
||
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= 0.723975
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719897 19.589388
|
||
2 0.724349 19.710528
|
||
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= 0.724349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719896 19.589364
|
||
2 0.724348 19.710503
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.680439352869641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9531 %
|
||
|
||
Double Excitation Contribution : 5.0469 %
|
||
|
||
||T1||/||T2|| : 4.3375
|
||
|
||
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 | | 0.685484 |
|
||
| 3 2 | 1 1 | 25 | | 0.685484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0718 %
|
||
|
||
Double Excitation Contribution : 4.9282 %
|
||
|
||
||T1||/||T2|| : 4.3922
|
||
|
||
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 | | -0.686026 |
|
||
| 3 2 | 1 1 | 25 | | 0.686026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010337 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010337 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014400 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011785 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012234 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011642 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014400 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011785 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011642 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023439 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016092 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036322 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020038 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014400 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011642 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011785 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012234 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014400 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011642 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011785 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015856 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015856 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015856 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015856 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031135 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011625 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023439 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036322 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016092 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020038 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031135 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011625 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009614 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038396 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022966 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009614 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022135 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.032923 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012474 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022514 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011184 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009614 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042655 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013627 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018235 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042655 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009051 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020988 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042655 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009051 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020988 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.032923 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012474 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022514 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011184 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042655 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013627 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018235 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038396 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022966 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009614 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022135 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012892 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009730 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012882 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009853 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038001 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021473 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012892 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009730 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009244 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012882 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009853 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038001 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021473 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009244 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010897 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010897 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010617 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009788 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024219 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015610 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010869 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027111 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015610 |
|
||
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009585 |
|
||
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010617 |
|
||
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012680 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010448 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010869 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024219 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015610 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010617 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009788 |
|
||
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010617 |
|
||
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012680 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027111 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015610 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010448 |
|
||
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.195010
|
||
|
||
Printed all double excitations greater than 0.008880
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719906 19.589649
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.684880676620978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9531 %
|
||
|
||
Double Excitation Contribution : 5.0469 %
|
||
|
||
||T1||/||T2|| : 4.3375
|
||
|
||
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 | | 0.685484 |
|
||
| 3 2 | 1 1 | 25 | | 0.685484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044931
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.970482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7120273203 19.3752489810
|
||
2 0.7243731512 19.7111961280
|
||
3 0.8164211339 22.2159491528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.692759714722158
|
||
@@ 4 2 -108.680413883860012
|
||
@@ 4 3 -108.588365901093056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.1761 %
|
||
|
||
||T1||/||T2|| : 8.1844
|
||
|
||
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 | | 0.697211 |
|
||
| 3 2 | 1 1 | 25 | | 0.697211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004960 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004960 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006217 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005106 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007331 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005929 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005858 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005103 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011315 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007930 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017269 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009664 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007331 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005858 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005929 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006217 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005106 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008388 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008721 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008388 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011323 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016361 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005805 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005356 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005103 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011315 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017269 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007930 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009664 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011323 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016361 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005356 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005805 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013431 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020407 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010686 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011735 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004974 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009165 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011378 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012547 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017104 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005406 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006576 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006819 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011486 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005712 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020235 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007230 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009366 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006666 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019221 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010461 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019221 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010461 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012547 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017104 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005406 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006576 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006819 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011486 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005712 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006666 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020235 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007230 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009366 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013431 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020407 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010686 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011735 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004974 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009165 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011378 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007350 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004921 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006499 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004928 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018815 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010602 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007350 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004921 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004987 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006499 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004928 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018815 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010602 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004987 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005331 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005331 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007753 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007603 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005787 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008959 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004949 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006495 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015384 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008239 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006239 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005828 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006495 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008959 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004949 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006239 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007753 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005787 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007603 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015384 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008239 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.004851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3135 % / 1.3075 %
|
||
|
||
||T1||/||T2|| : 7.7902
|
||
|
||
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 | | -0.697929 |
|
||
| 3 2 | 1 1 | 25 | | 0.697929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005212 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005212 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006414 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005233 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006414 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005233 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005642 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012027 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008246 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018352 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010365 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006414 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005233 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006414 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005233 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009652 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005730 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005730 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006132 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006811 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006132 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012638 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016934 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005999 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005390 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005642 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.012027 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018352 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008246 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010365 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012638 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016934 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005390 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005999 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013484 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020696 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010512 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011692 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009144 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011374 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012495 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017194 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005381 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006582 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006776 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011561 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005743 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022453 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007365 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009585 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006787 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020841 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011860 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010499 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020841 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010499 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012495 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017194 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005381 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006582 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006776 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011561 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005743 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006787 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022453 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007365 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009585 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013484 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020696 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010512 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011692 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009144 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011374 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011860 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007370 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005134 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006400 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.019253 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011090 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007370 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005134 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006400 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019253 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011090 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005382 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005382 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009417 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008904 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009432 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008606 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005134 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005564 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005903 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017221 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010282 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006679 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005903 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008606 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005134 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009417 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009432 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008904 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017221 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010282 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006679 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.005093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8384 % / 99.1419 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
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 | | -0.009415 |
|
||
| 2 3 | 2 1 | 41 | | 0.002867 |
|
||
| 3 2 | 1 1 | 25 | | 0.009415 |
|
||
| 3 2 | 2 1 | 26 | | -0.002867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.402278 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.795148 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.264823 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.264823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.002806
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
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= 0.816421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712513 19.388461
|
||
2 0.724888 19.725208
|
||
3 0.821458 22.353015
|
||
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= 0.821458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712508 19.388318
|
||
2 0.724883 19.725067
|
||
3 0.821302 22.348762
|
||
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= 0.821302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712508 19.388323
|
||
2 0.724883 19.725071
|
||
3 0.821307 22.348894
|
||
|
||
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 -108.583480264536291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2905 % / 1.1583 %
|
||
|
||
||T1||/||T2|| : 8.2474
|
||
|
||
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 | | 0.697281 |
|
||
| 3 2 | 1 1 | 25 | | 0.697281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004952 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004952 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006197 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005103 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007308 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005926 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005835 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005082 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011272 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007910 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017009 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009558 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007308 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005835 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005926 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006197 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005103 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008344 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008669 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008344 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011149 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016162 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005743 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005285 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005082 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011272 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017009 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007910 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009558 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011149 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016162 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005285 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005743 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013267 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020177 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010548 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011608 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004947 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009133 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011341 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012399 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005372 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006549 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006783 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011438 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004833 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005698 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020028 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007217 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009325 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006656 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019021 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010413 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010416 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019021 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010416 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012399 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016947 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005372 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006549 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006783 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011438 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004833 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005698 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006656 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020028 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007217 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009325 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013267 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020177 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010548 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011608 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004947 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009133 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011341 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010413 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007276 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004902 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006477 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004914 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018535 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010484 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007276 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004902 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004970 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006477 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004914 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018535 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010484 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004970 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005324 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005324 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007637 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007544 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005734 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008930 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006408 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015280 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008214 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006150 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005810 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006408 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008930 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006150 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007637 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005734 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007544 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015280 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008214 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.004815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3089 % / 1.2873 %
|
||
|
||
||T1||/||T2|| : 7.8517
|
||
|
||
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 | | -0.698014 |
|
||
| 3 2 | 1 1 | 25 | | 0.698014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005202 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005202 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006395 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005231 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006395 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005231 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005616 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011981 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008224 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018065 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010250 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006395 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005231 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006395 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005231 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009538 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005673 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005673 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006117 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006781 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006117 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012454 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016702 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005928 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005312 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005616 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011981 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018065 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008224 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010250 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012454 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016702 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005312 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005928 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013312 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020463 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010369 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011558 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009110 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011336 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012342 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017034 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005345 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006556 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006738 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011513 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005731 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022234 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007351 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009541 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006777 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020633 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011806 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010454 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020633 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010454 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012342 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017034 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005345 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006556 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006738 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011513 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005731 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006777 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022234 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007351 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009541 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013312 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020463 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010369 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011558 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009110 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011336 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011806 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007283 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005104 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006374 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018933 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010954 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007283 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005104 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006374 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018933 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010954 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005372 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005372 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009293 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008844 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009363 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008599 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005146 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005554 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005822 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017109 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010252 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006658 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005822 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008599 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005146 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009293 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009363 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008844 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017109 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010252 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006658 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198397
|
||
|
||
|
||
Printed all double excitations greater than 0.005054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8357 % / 99.1486 %
|
||
|
||
||T1||/||T2|| : 0.0125
|
||
|
||
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 | | -0.008307 |
|
||
| 2 3 | 2 1 | 41 | | 0.002898 |
|
||
| 3 2 | 1 1 | 25 | | 0.008307 |
|
||
| 3 2 | 2 1 | 26 | | -0.002898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.406427 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.792467 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.265075 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.265075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.002510
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
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= 0.724883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712780 19.395740
|
||
2 0.725171 19.732917
|
||
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= 0.725171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712780 19.395732
|
||
2 0.725171 19.732909
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.679615933297299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 1.1489 %
|
||
|
||
||T1||/||T2|| : 8.2815
|
||
|
||
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 | | 0.697318 |
|
||
| 3 2 | 1 1 | 25 | | 0.697318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004948 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004948 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006187 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007296 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005924 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005821 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005070 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011246 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007896 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016875 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009503 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007296 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005821 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005924 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006187 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008319 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008638 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008319 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011061 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016058 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005712 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005247 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005070 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011246 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016875 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007896 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009503 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011061 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016058 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005247 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005712 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013179 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020053 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010472 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011538 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004932 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009116 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011321 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012319 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016861 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005353 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006534 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006764 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011412 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004831 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005691 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019912 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007210 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009301 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006652 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010389 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010392 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010392 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012319 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016861 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005353 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006534 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006764 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011412 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004831 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005691 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006652 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019912 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007210 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009301 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013179 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020053 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010472 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011538 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004932 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009116 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011321 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010389 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004891 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006463 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004905 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018392 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010425 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007237 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004891 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006463 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004905 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018392 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010425 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005320 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005320 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007570 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007515 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005704 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008919 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004942 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006364 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015221 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008198 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006109 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005799 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006364 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008919 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004942 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006109 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007570 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005704 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007515 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015221 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008198 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.004795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 1.2766 %
|
||
|
||
||T1||/||T2|| : 7.8848
|
||
|
||
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 | | -0.698059 |
|
||
| 3 2 | 1 1 | 25 | | 0.698059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006023 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005197 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005197 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006385 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005230 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006385 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005230 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005602 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011954 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008211 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017913 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010189 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006385 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005230 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006385 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005230 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009477 |
|
||
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005642 |
|
||
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005642 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006108 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006764 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006108 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012354 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016584 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005892 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005271 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005602 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011954 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017913 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008211 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010189 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012354 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016584 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005271 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005892 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013220 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020337 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010291 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011485 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009092 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011316 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012260 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006541 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006718 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011487 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005724 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022114 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007343 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009517 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006772 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020520 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011778 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010429 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020520 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010429 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012260 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016947 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005326 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006541 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006718 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011487 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005724 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006772 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022114 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007343 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009517 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013220 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020337 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010291 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011485 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009092 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011316 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011778 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005088 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006358 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018770 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010885 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007237 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005088 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005035 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006358 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018770 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010885 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005035 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005366 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005366 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009234 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008809 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009329 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008583 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005148 |
|
||
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005547 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005780 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017050 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010235 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006646 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008583 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005148 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009234 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009329 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008809 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017050 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010235 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006646 |
|
||
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198411
|
||
|
||
|
||
Printed all double excitations greater than 0.005033
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.712813 19.396640
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.691973594892659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.2851
|
||
|
||
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 | | 0.697323 |
|
||
| 3 2 | 1 1 | 25 | | 0.697323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004949 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004949 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007293 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005923 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005819 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005068 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011242 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007895 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016865 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009500 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007293 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005819 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005923 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008314 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008632 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008314 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011054 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016049 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005710 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005244 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005068 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011242 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016865 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007895 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009500 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011054 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016049 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005244 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005710 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013172 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020042 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010465 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011531 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004930 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009113 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011319 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012312 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016854 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005350 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006531 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006762 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011410 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004830 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005690 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019899 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007209 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009299 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006649 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018896 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010382 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010388 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018896 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010388 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012312 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016854 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005350 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006531 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006762 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011410 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004830 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005690 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006649 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019899 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007209 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009299 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013172 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020042 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010465 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011531 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004930 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009113 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011319 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010382 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007232 |
|
||
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004889 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006461 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004904 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018381 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010421 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007232 |
|
||
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004889 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006461 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004904 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018381 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010421 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005321 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005321 |
|
||
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007562 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007511 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005699 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008918 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006359 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015213 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008197 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006106 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005797 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006359 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008918 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006106 |
|
||
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007562 |
|
||
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005699 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007511 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015213 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008197 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.004793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.645121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5024833354 13.6732670986
|
||
2 0.5990045135 16.2997419590
|
||
3 0.6382759411 17.3683718657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.902303699638608
|
||
@@ 5 2 -108.805782521584348
|
||
@@ 5 3 -108.766511093918680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9553 %
|
||
|
||
Double Excitation Contribution : 4.0447 %
|
||
|
||
||T1||/||T2|| : 4.8707
|
||
|
||
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 | | 0.663876 |
|
||
| 7 3 | 1 1 | 101 | | -0.663876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195914
|
||
|
||
Printed all double excitations greater than 0.040223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9423 %
|
||
|
||
Double Excitation Contribution : 6.0577 %
|
||
|
||
||T1||/||T2|| : 3.9380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.372365 |
|
||
| 5 1 | 1 3 | 57 | | 0.766240 |
|
||
| 6 2 | 1 1 | 85 | | -0.310099 |
|
||
| 7 3 | 1 1 | 101 | | -0.310099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072884 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059842 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053520 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.193848
|
||
|
||
Printed all double excitations greater than 0.049225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0086 %
|
||
|
||
Double Excitation Contribution : 7.9914 %
|
||
|
||
||T1||/||T2|| : 3.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.563424 |
|
||
| 5 1 | 1 3 | 57 | | -0.539767 |
|
||
| 6 2 | 1 1 | 85 | | -0.368846 |
|
||
| 7 3 | 1 1 | 101 | | -0.368846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073882 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.072015 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073882 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.072015 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.191842
|
||
|
||
Printed all double excitations greater than 0.056538
|
||
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= 0.638276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502505 13.673867
|
||
2 0.599018 16.300106
|
||
3 0.638295 17.368891
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.766492009808928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9553 %
|
||
|
||
Double Excitation Contribution : 4.0447 %
|
||
|
||
||T1||/||T2|| : 4.8707
|
||
|
||
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 | | 0.663876 |
|
||
| 7 3 | 1 1 | 101 | | -0.663876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195914
|
||
|
||
Printed all double excitations greater than 0.040223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9449 %
|
||
|
||
Double Excitation Contribution : 6.0551 %
|
||
|
||
||T1||/||T2|| : 3.9389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.372280 |
|
||
| 5 1 | 1 3 | 57 | | 0.766362 |
|
||
| 6 2 | 1 1 | 85 | | -0.310019 |
|
||
| 7 3 | 1 1 | 101 | | -0.310019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072867 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059828 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053516 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.193850
|
||
|
||
Printed all double excitations greater than 0.049214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0136 %
|
||
|
||
Double Excitation Contribution : 7.9864 %
|
||
|
||
||T1||/||T2|| : 3.3943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.563555 |
|
||
| 5 1 | 1 3 | 57 | | -0.539627 |
|
||
| 6 2 | 1 1 | 85 | | -0.368886 |
|
||
| 7 3 | 1 1 | 101 | | -0.368886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073841 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.071987 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073841 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.071987 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.068978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.191847
|
||
|
||
Printed all double excitations greater than 0.056520
|
||
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= 0.599018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502641 13.677569
|
||
2 0.599089 16.302048
|
||
|
||
Converged root to diff. -0.000071 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.805697793910497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9655 %
|
||
|
||
Double Excitation Contribution : 4.0345 %
|
||
|
||
||T1||/||T2|| : 4.8771
|
||
|
||
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 | | 0.663912 |
|
||
| 7 3 | 1 1 | 101 | | -0.663912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067662 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195924
|
||
|
||
Printed all double excitations greater than 0.040172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9614 %
|
||
|
||
Double Excitation Contribution : 6.0386 %
|
||
|
||
||T1||/||T2|| : 3.9446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.372383 |
|
||
| 5 1 | 1 3 | 57 | | 0.766882 |
|
||
| 6 2 | 1 1 | 85 | | -0.309448 |
|
||
| 7 3 | 1 1 | 101 | | -0.309448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072727 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059739 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053452 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.193867
|
||
|
||
Printed all double excitations greater than 0.049147
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502959 13.686215
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502958 13.686190
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.901828803905715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9866 %
|
||
|
||
Double Excitation Contribution : 4.0134 %
|
||
|
||
||T1||/||T2|| : 4.8905
|
||
|
||
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 | | 0.663972 |
|
||
| 7 3 | 1 1 | 101 | | -0.663972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067213 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195945
|
||
|
||
Printed all double excitations greater than 0.040067
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.587542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4146759514 11.2839066369
|
||
2 0.4557575116 12.4017927554
|
||
3 0.5835868718 15.8802065894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.990111083607957
|
||
@@ 5 2 -108.949029523412321
|
||
@@ 5 3 -108.821200163201524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.1739
|
||
|
||
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 | | 0.651459 |
|
||
| 6 2 | 2 1 | 86 | | 0.253571 |
|
||
| 7 3 | 1 1 | 101 | | 0.651459 |
|
||
| 7 3 | 2 1 | 102 | | 0.253571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 0.5774 %
|
||
|
||
||T1||/||T2|| : 11.8444
|
||
|
||
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 | | -0.661730 |
|
||
| 6 2 | 2 1 | 86 | | -0.232566 |
|
||
| 7 3 | 1 1 | 101 | | 0.661730 |
|
||
| 7 3 | 2 1 | 102 | | 0.232566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3276 % / 1.3021 %
|
||
|
||
||T1||/||T2|| : 7.7691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.374851 |
|
||
| 5 1 | 1 3 | 57 | | 0.886840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198364
|
||
|
||
|
||
Printed all double excitations greater than 0.025532
|
||
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= 0.583587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414680 11.284019
|
||
2 0.455764 12.401962
|
||
3 0.583582 15.880079
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.821204867883822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.1739
|
||
|
||
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 | | 0.651458 |
|
||
| 6 2 | 2 1 | 86 | | 0.253572 |
|
||
| 7 3 | 1 1 | 101 | | 0.651458 |
|
||
| 7 3 | 2 1 | 102 | | 0.253572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.003275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1304 % / 0.5774 %
|
||
|
||
||T1||/||T2|| : 11.8444
|
||
|
||
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 | | -0.661730 |
|
||
| 6 2 | 2 1 | 86 | | -0.232566 |
|
||
| 7 3 | 1 1 | 101 | | 0.661730 |
|
||
| 7 3 | 2 1 | 102 | | 0.232566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3276 % / 1.3021 %
|
||
|
||
||T1||/||T2|| : 7.7691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.374851 |
|
||
| 5 1 | 1 3 | 57 | | 0.886840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.198364
|
||
|
||
|
||
Printed all double excitations greater than 0.025532
|
||
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= 0.455764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414880 11.289453
|
||
2 0.456029 12.409167
|
||
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= 0.456029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414880 11.289446
|
||
2 0.456028 12.409156
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.948758916659685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 12.1988
|
||
|
||
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 | | 0.651413 |
|
||
| 6 2 | 2 1 | 86 | | 0.253665 |
|
||
| 7 3 | 1 1 | 101 | | 0.651413 |
|
||
| 7 3 | 2 1 | 102 | | 0.253665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006914 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008693 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006010 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004415 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005079 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003389 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003350 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005222 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004220 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003484 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007446 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003308 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003389 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004415 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005079 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003350 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005222 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004220 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003484 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007446 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003308 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003406 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003547 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008693 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008487 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006010 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006914 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004766 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005194 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003564 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003564 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008579 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005873 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008579 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005873 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008627 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003580 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005217 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005187 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003717 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003716 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003792 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008627 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003580 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006470 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004439 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008379 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004785 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009155 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004182 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003877 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004315 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005874 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003518 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009155 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004182 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005874 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004120 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008579 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005873 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008579 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005873 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005217 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005187 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003717 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003716 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008627 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003792 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008627 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003580 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003580 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009155 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004182 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005874 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003518 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006470 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004439 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008379 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004785 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009155 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004182 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003877 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004315 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005874 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004120 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003547 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008487 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004766 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005194 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
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 : 12.4092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.5753 %
|
||
|
||
||T1||/||T2|| : 11.8675
|
||
|
||
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 | | -0.661717 |
|
||
| 6 2 | 2 1 | 86 | | -0.232613 |
|
||
| 7 3 | 1 1 | 101 | | 0.661717 |
|
||
| 7 3 | 2 1 | 102 | | 0.232613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006928 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003612 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010828 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006877 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004085 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005326 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006769 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004119 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006569 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003659 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004316 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003942 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003662 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004148 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003392 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003603 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003727 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006249 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004493 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003647 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011735 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004047 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006383 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003379 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003392 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003603 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004085 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005326 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004316 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003727 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006249 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004493 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003647 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004047 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006383 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003379 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003662 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004148 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006628 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003612 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010828 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005980 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006877 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011735 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006928 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006769 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004119 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006569 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003659 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003942 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008716 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006138 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004548 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004273 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003923 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005040 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005358 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003960 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003846 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004186 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003819 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008537 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003860 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003426 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003593 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007278 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004805 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003721 |
|
||
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004005 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004749 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008732 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004860 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008992 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004081 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003887 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004478 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005818 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004118 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004548 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004273 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008716 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006138 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003923 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005040 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005358 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003960 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003846 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004186 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003819 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008537 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003860 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003426 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003593 |
|
||
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004005 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003721 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007278 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004805 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004749 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008732 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004860 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008992 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004081 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003887 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004478 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005818 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004026 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004795 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004076 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005682 |
|
||
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003994 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005318 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003678 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005695 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003931 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004026 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004795 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004076 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005682 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006628 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003994 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005980 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005318 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003678 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005695 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.003359
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414945 11.291225
|
||
|
||
Converged root to diff. -0.000065 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.989842132525482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 0.5026 %
|
||
|
||
||T1||/||T2|| : 12.2051
|
||
|
||
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 | | 0.651411 |
|
||
| 6 2 | 2 1 | 86 | | 0.253663 |
|
||
| 7 3 | 1 1 | 101 | | 0.651411 |
|
||
| 7 3 | 2 1 | 102 | | 0.253663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006909 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008683 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006005 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004412 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005076 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003524 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003385 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003344 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005214 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004217 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011417 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003480 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007437 |
|
||
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003305 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003524 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003385 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004412 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005076 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003344 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005214 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004217 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003480 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007437 |
|
||
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003305 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003404 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003539 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008683 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008482 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006005 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011417 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006909 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004759 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005191 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003561 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003561 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008574 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005872 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008574 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005872 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008623 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003579 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005214 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005184 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003715 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003715 |
|
||
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003789 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008623 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003579 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006465 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004436 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004326 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008375 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004784 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009151 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004181 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003876 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004314 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005873 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006222 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003517 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009151 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004181 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005873 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008574 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005872 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008574 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005872 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005214 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005184 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003715 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003715 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008623 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 |
|
||
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003789 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008623 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003579 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003579 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009151 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004181 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005873 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006222 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003517 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006465 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004436 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004326 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008375 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004784 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009151 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004181 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003876 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004314 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005873 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003524 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003524 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003539 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008482 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004759 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005191 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.003266
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.723263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4311145351 11.7312232519
|
||
2 0.7120249127 19.3751834661
|
||
3 0.7144205193 19.4403712381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.973672499979727
|
||
@@ 6 2 -108.692762122351951
|
||
@@ 6 3 -108.690366515739257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9846 %
|
||
|
||
Double Excitation Contribution : 7.0154 %
|
||
|
||
||T1||/||T2|| : 3.6407
|
||
|
||
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 | | 0.925771 |
|
||
| 6 1 | 2 3 | 34 | | 0.252495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089071 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066624 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192857
|
||
|
||
Printed all double excitations greater than 0.052973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2993 %
|
||
|
||
Double Excitation Contribution : 8.7007 %
|
||
|
||
||T1||/||T2|| : 3.2393
|
||
|
||
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 | | 0.938635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065467 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111325 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106358 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066528 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.073016 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5395 %
|
||
|
||
Double Excitation Contribution : 5.4605 %
|
||
|
||
||T1||/||T2|| : 4.1609
|
||
|
||
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 | | 0.961813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054847 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063435 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056933 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068104 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046912 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052384 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046735
|
||
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= 0.714421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431126 11.731523
|
||
2 0.712033 19.375415
|
||
3 0.714451 19.441193
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.690336304889598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9883 %
|
||
|
||
Double Excitation Contribution : 7.0117 %
|
||
|
||
||T1||/||T2|| : 3.6417
|
||
|
||
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 | | 0.925791 |
|
||
| 6 1 | 2 3 | 34 | | 0.252493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192861
|
||
|
||
Printed all double excitations greater than 0.052959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3071 %
|
||
|
||
Double Excitation Contribution : 8.6929 %
|
||
|
||
||T1||/||T2|| : 3.2409
|
||
|
||
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 | | 0.938638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191110
|
||
|
||
Printed all double excitations greater than 0.058967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5430 %
|
||
|
||
Double Excitation Contribution : 5.4570 %
|
||
|
||
||T1||/||T2|| : 4.1624
|
||
|
||
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 | | 0.961818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054823 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063395 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056896 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068072 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046901 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052353 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194466
|
||
|
||
Printed all double excitations greater than 0.046720
|
||
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= 0.712033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431127 11.731558
|
||
2 0.712034 19.375419
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.692753467653290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9883 %
|
||
|
||
Double Excitation Contribution : 7.0117 %
|
||
|
||
||T1||/||T2|| : 3.6417
|
||
|
||
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 | | 0.925792 |
|
||
| 6 1 | 2 3 | 34 | | 0.252493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192861
|
||
|
||
Printed all double excitations greater than 0.052959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3072 %
|
||
|
||
Double Excitation Contribution : 8.6928 %
|
||
|
||
||T1||/||T2|| : 3.2409
|
||
|
||
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 | | 0.938638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 |
|
||
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191110
|
||
|
||
Printed all double excitations greater than 0.058967
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431419 11.739512
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431419 11.739508
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.973368054266459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1210 %
|
||
|
||
Double Excitation Contribution : 6.8790 %
|
||
|
||
||T1||/||T2|| : 3.6793
|
||
|
||
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 | | 0.926502 |
|
||
| 6 1 | 2 3 | 34 | | 0.252496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.087799 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066075 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192998
|
||
|
||
Printed all double excitations greater than 0.052456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.721034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3797452206 10.3333930998
|
||
2 0.6973079870 18.9747155472
|
||
3 0.7143743318 19.4391144134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.025041814430907
|
||
@@ 6 2 -108.707479048025206
|
||
@@ 6 3 -108.690412703197907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
|
||
|
||
||T1||/||T2|| : 8.1601
|
||
|
||
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 | | 0.941238 |
|
||
| 6 1 | 2 3 | 34 | | 0.301937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3283 % / 1.6643 %
|
||
|
||
||T1||/||T2|| : 7.0131
|
||
|
||
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 | | 0.741413 |
|
||
| 5 2 | 1 1 | 49 | | -0.595840 |
|
||
| 6 1 | 2 3 | 34 | | -0.221071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040606 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042883 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 1.8836 %
|
||
|
||
||T1||/||T2|| : 6.5886
|
||
|
||
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 | | 0.588141 |
|
||
| 5 2 | 1 1 | 49 | | 0.782201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036090 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031329 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
|
||
Printed all double excitations greater than 0.030012
|
||
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= 0.714374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379742 10.333305
|
||
2 0.697300 18.974497
|
||
3 0.714369 19.438975
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.690417818819256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
|
||
|
||
||T1||/||T2|| : 8.1601
|
||
|
||
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 | | 0.941239 |
|
||
| 6 1 | 2 3 | 34 | | 0.301934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3283 % / 1.6649 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
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 | | 0.741769 |
|
||
| 5 2 | 1 1 | 49 | | -0.595379 |
|
||
| 6 1 | 2 3 | 34 | | -0.221123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040628 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042902 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 1.8830 %
|
||
|
||
||T1||/||T2|| : 6.5894
|
||
|
||
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 | | 0.587704 |
|
||
| 5 2 | 1 1 | 49 | | 0.782542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036066 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031304 |
|
||
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197736
|
||
|
||
|
||
Printed all double excitations greater than 0.030008
|
||
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= 0.697300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379772 10.334115
|
||
2 0.697342 18.975653
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.707444603195029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2865 % / 1.1913 %
|
||
|
||
||T1||/||T2|| : 8.1650
|
||
|
||
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 | | 0.941254 |
|
||
| 6 1 | 2 3 | 34 | | 0.301919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048929 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028630 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027012 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3275 % / 1.6617 %
|
||
|
||
||T1||/||T2|| : 7.0193
|
||
|
||
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 | | 0.741831 |
|
||
| 5 2 | 1 1 | 49 | | -0.595355 |
|
||
| 6 1 | 2 3 | 34 | | -0.221081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040576 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042850 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028208
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380140 10.344134
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380140 10.344137
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.024647001622597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.1689 %
|
||
|
||
||T1||/||T2|| : 8.2418
|
||
|
||
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 | | 0.941457 |
|
||
| 6 1 | 2 3 | 34 | | 0.301745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048242 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028366 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026697 |
|
||
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.723263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4311145351 11.7312232519
|
||
2 0.7120249127 19.3751834661
|
||
3 0.7144205193 19.4403712381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.973672499979727
|
||
@@ 7 2 -108.692762122352079
|
||
@@ 7 3 -108.690366515739299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9846 %
|
||
|
||
Double Excitation Contribution : 7.0154 %
|
||
|
||
||T1||/||T2|| : 3.6407
|
||
|
||
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 | | 0.925771 |
|
||
| 7 1 | 2 3 | 34 | | 0.252495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137968 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066624 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192857
|
||
|
||
Printed all double excitations greater than 0.052973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2993 %
|
||
|
||
Double Excitation Contribution : 8.7007 %
|
||
|
||
||T1||/||T2|| : 3.2393
|
||
|
||
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 | | 0.938635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066528 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106358 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111325 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065467 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065555 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.073016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5395 %
|
||
|
||
Double Excitation Contribution : 5.4605 %
|
||
|
||
||T1||/||T2|| : 4.1609
|
||
|
||
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 | | 0.961813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054847 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068104 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046912 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052384 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050874 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056933 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194463
|
||
|
||
Printed all double excitations greater than 0.046735
|
||
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= 0.714421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431126 11.731523
|
||
2 0.712033 19.375415
|
||
3 0.714451 19.441193
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.690336304889655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9883 %
|
||
|
||
Double Excitation Contribution : 7.0117 %
|
||
|
||
||T1||/||T2|| : 3.6417
|
||
|
||
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 | | 0.925791 |
|
||
| 7 1 | 2 3 | 34 | | 0.252493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192861
|
||
|
||
Printed all double excitations greater than 0.052959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3071 %
|
||
|
||
Double Excitation Contribution : 8.6929 %
|
||
|
||
||T1||/||T2|| : 3.2409
|
||
|
||
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 | | 0.938638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191110
|
||
|
||
Printed all double excitations greater than 0.058967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5430 %
|
||
|
||
Double Excitation Contribution : 5.4570 %
|
||
|
||
||T1||/||T2|| : 4.1624
|
||
|
||
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 | | 0.961818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054823 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068072 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046901 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052353 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050844 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056896 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194466
|
||
|
||
Printed all double excitations greater than 0.046720
|
||
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= 0.712033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431127 11.731558
|
||
2 0.712034 19.375419
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.692753467653404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9883 %
|
||
|
||
Double Excitation Contribution : 7.0117 %
|
||
|
||
||T1||/||T2|| : 3.6417
|
||
|
||
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 | | 0.925792 |
|
||
| 7 1 | 2 3 | 34 | | 0.252493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192861
|
||
|
||
Printed all double excitations greater than 0.052959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3072 %
|
||
|
||
Double Excitation Contribution : 8.6928 %
|
||
|
||
||T1||/||T2|| : 3.2409
|
||
|
||
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 | | 0.938638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 |
|
||
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.191110
|
||
|
||
Printed all double excitations greater than 0.058967
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431419 11.739512
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431419 11.739508
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.973368054266459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1210 %
|
||
|
||
Double Excitation Contribution : 6.8790 %
|
||
|
||
||T1||/||T2|| : 3.6793
|
||
|
||
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 | | 0.926502 |
|
||
| 7 1 | 2 3 | 34 | | 0.252496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136220 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066075 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.087799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192998
|
||
|
||
Printed all double excitations greater than 0.052456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.721034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3797452206 10.3333930998
|
||
2 0.6973079870 18.9747155472
|
||
3 0.7143743318 19.4391144134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.025041814430907
|
||
@@ 7 2 -108.707479048025263
|
||
@@ 7 3 -108.690412703197978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
|
||
|
||
||T1||/||T2|| : 8.1601
|
||
|
||
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 | | 0.941238 |
|
||
| 7 1 | 2 3 | 34 | | 0.301937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027001 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3283 % / 1.6643 %
|
||
|
||
||T1||/||T2|| : 7.0131
|
||
|
||
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 | | 0.741413 |
|
||
| 5 3 | 1 1 | 57 | | -0.595840 |
|
||
| 7 1 | 2 3 | 34 | | -0.221071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042883 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040606 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 1.8836 %
|
||
|
||
||T1||/||T2|| : 6.5886
|
||
|
||
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 | | 0.588141 |
|
||
| 5 3 | 1 1 | 57 | | 0.782201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031329 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036090 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
|
||
Printed all double excitations greater than 0.030012
|
||
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= 0.714374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379742 10.333305
|
||
2 0.697300 18.974497
|
||
3 0.714369 19.438975
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.690417818819299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
|
||
|
||
||T1||/||T2|| : 8.1601
|
||
|
||
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 | | 0.941239 |
|
||
| 7 1 | 2 3 | 34 | | 0.301934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027000 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3283 % / 1.6649 %
|
||
|
||
||T1||/||T2|| : 7.0121
|
||
|
||
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 | | 0.741769 |
|
||
| 5 3 | 1 1 | 57 | | -0.595379 |
|
||
| 7 1 | 2 3 | 34 | | -0.221123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042902 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040628 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197997
|
||
|
||
|
||
Printed all double excitations greater than 0.028236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3682 % / 1.8830 %
|
||
|
||
||T1||/||T2|| : 6.5894
|
||
|
||
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 | | 0.587704 |
|
||
| 5 3 | 1 1 | 57 | | 0.782542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031304 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036066 |
|
||
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197736
|
||
|
||
|
||
Printed all double excitations greater than 0.030008
|
||
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= 0.697300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379772 10.334115
|
||
2 0.697342 18.975653
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.707444603195086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2865 % / 1.1913 %
|
||
|
||
||T1||/||T2|| : 8.1650
|
||
|
||
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 | | 0.941254 |
|
||
| 7 1 | 2 3 | 34 | | 0.301919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027012 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028630 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026976 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198517
|
||
|
||
|
||
Printed all double excitations greater than 0.024313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3275 % / 1.6617 %
|
||
|
||
||T1||/||T2|| : 7.0193
|
||
|
||
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 | | 0.741831 |
|
||
| 5 3 | 1 1 | 57 | | -0.595355 |
|
||
| 7 1 | 2 3 | 34 | | -0.221081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042850 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040576 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028208
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380140 10.344134
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380140 10.344137
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.024647001622597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 1.1689 %
|
||
|
||
||T1||/||T2|| : 8.2418
|
||
|
||
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 | | 0.941457 |
|
||
| 7 1 | 2 3 | 34 | | 0.301745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026697 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028366 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026573 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.910979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4901282634 13.3370684887
|
||
2 0.5014645489 13.6455445075
|
||
3 0.9016375611 24.5348060924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.914658771591235
|
||
@@ 8 2 -108.903322486147715
|
||
@@ 8 3 -108.503149473967255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2769 %
|
||
|
||
Double Excitation Contribution : 2.7231 %
|
||
|
||
||T1||/||T2|| : 5.9768
|
||
|
||
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 | | 0.663469 |
|
||
| 6 3 | 2 1 | 42 | | 0.210030 |
|
||
| 7 2 | 1 1 | 25 | | -0.663469 |
|
||
| 7 2 | 2 1 | 26 | | -0.210030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197258
|
||
|
||
Printed all double excitations greater than 0.006601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8865 %
|
||
|
||
Double Excitation Contribution : 4.1135 %
|
||
|
||
||T1||/||T2|| : 4.8281
|
||
|
||
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 | | 0.663685 |
|
||
| 7 2 | 1 1 | 25 | | 0.663685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069364 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6739 %
|
||
|
||
Double Excitation Contribution : 7.3261 %
|
||
|
||
||T1||/||T2|| : 3.5566
|
||
|
||
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 | | 0.647269 |
|
||
| 7 2 | 2 1 | 26 | | 0.651702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062231 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062457 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.062011 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
Printed all single excitations greater than 0.192535
|
||
|
||
Printed all double excitations greater than 0.054134
|
||
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= 0.901638
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.490156 13.337817
|
||
2 0.501505 13.646632
|
||
3 0.901677 24.535884
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.503109843599916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2769 %
|
||
|
||
Double Excitation Contribution : 2.7231 %
|
||
|
||
||T1||/||T2|| : 5.9768
|
||
|
||
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 | | 0.663469 |
|
||
| 6 3 | 2 1 | 42 | | 0.210030 |
|
||
| 7 2 | 1 1 | 25 | | -0.663469 |
|
||
| 7 2 | 2 1 | 26 | | -0.210030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197258
|
||
|
||
Printed all double excitations greater than 0.006601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8888 %
|
||
|
||
Double Excitation Contribution : 4.1112 %
|
||
|
||
||T1||/||T2|| : 4.8295
|
||
|
||
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 | | 0.663692 |
|
||
| 7 2 | 1 1 | 25 | | 0.663691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069321 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.195846
|
||
|
||
Printed all double excitations greater than 0.040552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6803 %
|
||
|
||
Double Excitation Contribution : 7.3197 %
|
||
|
||
||T1||/||T2|| : 3.5583
|
||
|
||
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 | | 0.647292 |
|
||
| 7 2 | 2 1 | 26 | | 0.651724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062192 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062417 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.061972 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9269
|
||
|
||
Printed all single excitations greater than 0.192541
|
||
|
||
Printed all double excitations greater than 0.054110
|
||
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= 0.501505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491327 13.369681
|
||
2 0.502963 13.686321
|
||
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= 0.502963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491323 13.369588
|
||
2 0.502959 13.686204
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.901828295102746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3057 %
|
||
|
||
Double Excitation Contribution : 2.6943 %
|
||
|
||
||T1||/||T2|| : 6.0096
|
||
|
||
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 | | 0.663496 |
|
||
| 6 3 | 2 1 | 42 | | 0.210266 |
|
||
| 7 2 | 1 1 | 25 | | -0.663496 |
|
||
| 7 2 | 2 1 | 26 | | -0.210266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197287
|
||
|
||
Printed all double excitations greater than 0.006566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9869 %
|
||
|
||
Double Excitation Contribution : 4.0131 %
|
||
|
||
||T1||/||T2|| : 4.8907
|
||
|
||
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 | | 0.663975 |
|
||
| 7 2 | 1 1 | 25 | | 0.663975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067206 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195946
|
||
|
||
Printed all double excitations greater than 0.040065
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.491323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.491350 13.370324
|
||
|
||
Converged root to diff. -0.000027 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.913436655298753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3057 %
|
||
|
||
Double Excitation Contribution : 2.6943 %
|
||
|
||
||T1||/||T2|| : 6.0096
|
||
|
||
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 | | 0.663496 |
|
||
| 6 3 | 2 1 | 42 | | 0.210266 |
|
||
| 7 2 | 1 1 | 25 | | -0.663496 |
|
||
| 7 2 | 2 1 | 26 | | -0.210266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 |
|
||
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 |
|
||
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197287
|
||
|
||
Printed all double excitations greater than 0.006566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.899069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4550294940 12.3819823871
|
||
2 0.4837804332 13.1643352413
|
||
3 0.8689487443 23.6452981391
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.949757541071023
|
||
@@ 8 2 -108.921006601826519
|
||
@@ 8 3 -108.535838290764872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.5830 %
|
||
|
||
||T1||/||T2|| : 11.7828
|
||
|
||
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 | | 0.661788 |
|
||
| 6 3 | 2 1 | 42 | | 0.232380 |
|
||
| 7 2 | 1 1 | 25 | | 0.661788 |
|
||
| 7 2 | 2 1 | 26 | | 0.232380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004743 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004342 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003415 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005415 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006224 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005038 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003638 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003415 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006828 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005415 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006224 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006051 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005038 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003638 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004743 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004342 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008777 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006149 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004578 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005087 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005401 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003988 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008641 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003887 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003624 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003469 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007398 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004862 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004028 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003735 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004814 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008808 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004892 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003712 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003920 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004502 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009065 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004105 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005833 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004145 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004578 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008777 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006149 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008641 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003624 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005087 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005401 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003988 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003887 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003469 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009065 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004105 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004028 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003735 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005833 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007398 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004862 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004814 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008808 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004892 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003712 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003920 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004502 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004145 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004054 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004827 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003617 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004084 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005167 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004435 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003425 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005315 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003875 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006424 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005752 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004543 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003676 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003650 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004186 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005381 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004144 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006501 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003388 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010611 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006199 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003968 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003399 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004384 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004054 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004827 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003617 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004084 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010611 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006199 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003968 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003875 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006424 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005752 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004543 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003676 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004186 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005381 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006828 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005167 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004435 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006051 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003425 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004144 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006501 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003399 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005315 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003650 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004384 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1642 % / 1.0690 %
|
||
|
||
||T1||/||T2|| : 8.9492
|
||
|
||
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 | | 0.667724 |
|
||
| 6 3 | 2 1 | 42 | | 0.213977 |
|
||
| 7 2 | 1 1 | 25 | | -0.667724 |
|
||
| 7 2 | 2 1 | 26 | | -0.213977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035587 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9524 % / 89.7250 %
|
||
|
||
||T1||/||T2|| : 0.3206
|
||
|
||
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 | | -0.226526 |
|
||
| 6 3 | 2 1 | 42 | | -0.093403 |
|
||
| 7 2 | 2 1 | 26 | | -0.093486 |
|
||
| 8 1 | 1 3 | 17 | | 0.135418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.607480 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193760 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.607485 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.061066
|
||
|
||
|
||
Printed all double excitations greater than 0.190449
|
||
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= 0.868949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455106 12.384064
|
||
2 0.483904 13.167710
|
||
3 0.869742 23.666875
|
||
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= 0.869742
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455105 12.384024
|
||
2 0.483902 13.167651
|
||
3 0.869723 23.666375
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.535063743093147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1320 % / 0.5824 %
|
||
|
||
||T1||/||T2|| : 11.7889
|
||
|
||
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 | | 0.661781 |
|
||
| 6 3 | 2 1 | 42 | | 0.232402 |
|
||
| 7 2 | 1 1 | 25 | | 0.661781 |
|
||
| 7 2 | 2 1 | 26 | | 0.232401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004741 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004341 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003413 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005412 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006222 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005037 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003639 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003413 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006815 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005412 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006222 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006045 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005037 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003639 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004741 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004341 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008773 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006148 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004575 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005083 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005397 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003986 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008634 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003882 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003622 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003468 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007391 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004859 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004026 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003734 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004809 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008803 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004890 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003710 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003917 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004501 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009060 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004103 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005832 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004143 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004575 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008773 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006148 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008634 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003622 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005084 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005397 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003986 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003882 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003468 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009060 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004103 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004026 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003734 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005832 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007391 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004859 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004809 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008803 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004890 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003710 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003917 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004501 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004143 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004052 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004825 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003615 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004083 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005154 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004434 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005307 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003865 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006412 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005747 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004539 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003673 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003648 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004178 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005377 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005736 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004137 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006493 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003386 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010594 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006198 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003970 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003398 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004377 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004052 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004825 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003615 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004083 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010594 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006198 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003970 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003865 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006412 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005747 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004539 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003673 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004178 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005377 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005736 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006815 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005154 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004434 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006045 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004137 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006493 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003398 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005307 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003648 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004377 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 1.0670 %
|
||
|
||
||T1||/||T2|| : 8.9575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.667733 |
|
||
| 6 3 | 2 1 | 42 | | 0.213976 |
|
||
| 7 2 | 1 1 | 25 | | -0.667733 |
|
||
| 7 2 | 2 1 | 26 | | -0.213975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035514 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9495 % / 89.5346 %
|
||
|
||
||T1||/||T2|| : 0.3243
|
||
|
||
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 | | -0.227713 |
|
||
| 6 3 | 2 1 | 42 | | -0.096537 |
|
||
| 7 2 | 2 1 | 26 | | -0.096508 |
|
||
| 8 1 | 1 3 | 17 | | 0.135525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.606760 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193723 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.606760 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.061696
|
||
|
||
|
||
Printed all double excitations greater than 0.190246
|
||
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= 0.483902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455974 12.407695
|
||
2 0.485280 13.205152
|
||
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= 0.485280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.455972 12.407639
|
||
2 0.485278 13.205075
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.919509461550291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 11.8631
|
||
|
||
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 | | 0.661720 |
|
||
| 6 3 | 2 1 | 42 | | 0.232604 |
|
||
| 7 2 | 1 1 | 25 | | 0.661720 |
|
||
| 7 2 | 2 1 | 26 | | 0.232604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1614 % / 1.0389 %
|
||
|
||
||T1||/||T2|| : 9.0725
|
||
|
||
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 | | 0.667763 |
|
||
| 6 3 | 2 1 | 42 | | 0.214218 |
|
||
| 7 2 | 1 1 | 25 | | -0.667763 |
|
||
| 7 2 | 2 1 | 26 | | -0.214218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034403 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021912
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.455972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.456016 12.408820
|
||
|
||
Converged root to diff. -0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.948771273538512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.5757 %
|
||
|
||
||T1||/||T2|| : 11.8631
|
||
|
||
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 | | 0.661720 |
|
||
| 6 3 | 2 1 | 42 | | 0.232604 |
|
||
| 7 2 | 1 1 | 25 | | 0.661720 |
|
||
| 7 2 | 2 1 | 26 | | 0.232604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 |
|
||
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 |
|
||
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 |
|
||
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 |
|
||
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003360
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
Total MP2 energy: -109.3822218898
|
||
Total CC2 energy: -109.3862481842
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6072139 | 16.52313 | 133268.052 | 95.08 |
|
||
| ^1Ag | 2 | 0.6846542 | 18.63039 | 150264.237 | 96.13 |
|
||
| ^1Ag | 3 | 0.7138765 | 19.42557 | 156677.779 | 93.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5621266 | 15.29624 | 123372.531 | 98.70 |
|
||
| ^3Ag | 2 | 0.6571357 | 17.88157 | 144224.606 | 98.69 |
|
||
| ^3Ag | 3 | 0.7060856 | 19.21357 | 154967.882 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 |
|
||
| ^1B3u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 |
|
||
| ^1B3u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 |
|
||
| ^3B3u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 |
|
||
| ^3B3u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 |
|
||
| ^1B2u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 |
|
||
| ^1B2u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 |
|
||
| ^3B2u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 |
|
||
| ^3B2u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7358199 | 20.02268 | 161493.804 | 96.99 |
|
||
| ^1B1g | 2 | 0.7404964 | 20.14993 | 162520.175 | 97.11 |
|
||
| ^1B1g | 3 | 0.9828623 | 26.74504 | 215713.342 | 95.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7280048 | 19.81002 | 159778.575 | 99.11 |
|
||
| ^3B1g | 2 | 0.7412691 | 20.17096 | 162689.764 | 99.03 |
|
||
| ^3B1g | 3 | 0.9729594 | 26.47557 | 213539.894 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5176345 | 14.08555 | 113607.633 | 97.79 |
|
||
| ^1B1u | 2 | 0.6027999 | 16.40302 | 132299.276 | 95.70 |
|
||
| ^1B1u | 3 | 0.6405105 | 17.42918 | 140575.794 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4263543 | 11.60169 | 93573.948 | 99.51 |
|
||
| ^3B1u | 2 | 0.4659733 | 12.67978 | 102269.307 | 99.48 |
|
||
| ^3B1u | 3 | 0.5861882 | 15.95099 | 128653.443 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 |
|
||
| ^1B2g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 |
|
||
| ^1B2g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 |
|
||
| ^3B2g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 |
|
||
| ^3B2g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 |
|
||
| ^1B3g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 |
|
||
| ^1B3g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 |
|
||
| ^3B3g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 |
|
||
| ^3B3g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5015829 | 13.64877 | 110084.727 | 98.10 |
|
||
| ^1Au | 2 | 0.5176344 | 14.08555 | 113607.614 | 97.79 |
|
||
| ^1Au | 3 | 0.9185803 | 24.99584 | 201605.075 | 96.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4659720 | 12.67974 | 102269.043 | 99.48 |
|
||
| ^3Au | 2 | 0.5012580 | 13.63992 | 110013.405 | 99.31 |
|
||
| ^3Au | 3 | 0.9071218 | 24.68404 | 199090.211 | 98.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7790342550
|
||
2 ^1Ag -108.7015939376
|
||
3 ^1Ag -108.6723716877
|
||
1 ^3Ag -108.8241215665
|
||
2 ^3Ag -108.7291125237
|
||
3 ^3Ag -108.6801625552
|
||
1 ^1B3u -108.8321171681
|
||
2 ^1B3u -108.7502057887
|
||
3 ^1B3u -108.6958204609
|
||
1 ^3B3u -108.9267173372
|
||
2 ^3B3u -108.7622286090
|
||
3 ^3B3u -108.7051734495
|
||
1 ^1B2u -108.8321171681
|
||
2 ^1B2u -108.7502057887
|
||
3 ^1B2u -108.6958204609
|
||
1 ^3B2u -108.9267173372
|
||
2 ^3B2u -108.7622286090
|
||
3 ^3B2u -108.7051734495
|
||
1 ^1B1g -108.6504282639
|
||
2 ^1B1g -108.6457517726
|
||
3 ^1B1g -108.4033858683
|
||
1 ^3B1g -108.6582434220
|
||
2 ^3B1g -108.6449790702
|
||
3 ^3B1g -108.4132888288
|
||
1 ^1B1u -108.8686137155
|
||
2 ^1B1u -108.7834483235
|
||
3 ^1B1u -108.7457377309
|
||
1 ^3B1u -108.9598939029
|
||
2 ^3B1u -108.9202749291
|
||
3 ^3B1u -108.8000599601
|
||
1 ^1B2g -108.9513717287
|
||
2 ^1B2g -108.6732188582
|
||
3 ^1B2g -108.6585084069
|
||
1 ^3B2g -109.0022703141
|
||
2 ^3B2g -108.6839963490
|
||
3 ^3B2g -108.6606518296
|
||
1 ^1B3g -108.9513717287
|
||
2 ^1B3g -108.6732188582
|
||
3 ^1B3g -108.6585084069
|
||
1 ^3B3g -109.0022703141
|
||
2 ^3B3g -108.6839963490
|
||
3 ^3B3g -108.6606518296
|
||
1 ^1Au -108.8846652550
|
||
2 ^1Au -108.8686138026
|
||
3 ^1Au -108.4676678654
|
||
1 ^3Au -108.9202761352
|
||
2 ^3Au -108.8849902248
|
||
3 ^3Au -108.4791264285
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
Total RSTAR energy: -109.3862481842
|
||
Total CCSD energy: -109.3878713172
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6120805 | 16.65556 | 134336.152 | 94.47 |
|
||
| ^1Ag | 2 | 0.6819988 | 18.55813 | 149681.441 | 94.71 |
|
||
| ^1Ag | 3 | 0.7271228 | 19.78602 | 159585.017 | 93.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5636194 | 15.33686 | 123700.166 | 98.67 |
|
||
| ^3Ag | 2 | 0.6574196 | 17.88930 | 144286.920 | 98.51 |
|
||
| ^3Ag | 3 | 0.7075091 | 19.25230 | 155280.299 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 |
|
||
| ^1B3u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 |
|
||
| ^1B3u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 |
|
||
| ^3B3u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 |
|
||
| ^3B3u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 |
|
||
| ^1B2u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 |
|
||
| ^1B2u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 |
|
||
| ^3B2u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 |
|
||
| ^3B2u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7274953 | 19.79615 | 159666.751 | 96.01 |
|
||
| ^1B1g | 2 | 0.7321251 | 19.92214 | 160682.883 | 96.18 |
|
||
| ^1B1g | 3 | 0.9442056 | 25.69314 | 207229.164 | 36.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7199128 | 19.58982 | 158002.592 | 98.89 |
|
||
| ^3B1g | 2 | 0.7327187 | 19.93829 | 160813.161 | 98.78 |
|
||
| ^3B1g | 3 | 0.9704819 | 26.40816 | 212996.164 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5072824 | 13.80386 | 111335.627 | 96.61 |
|
||
| ^1B1u | 2 | 0.6042936 | 16.44366 | 132627.105 | 95.10 |
|
||
| ^1B1u | 3 | 0.6451212 | 17.55464 | 141587.725 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4149092 | 11.29025 | 91062.046 | 99.41 |
|
||
| ^3B1u | 2 | 0.4572552 | 12.44255 | 100355.919 | 99.38 |
|
||
| ^3B1u | 3 | 0.5875423 | 15.98784 | 128950.633 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 |
|
||
| ^1B2g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 |
|
||
| ^1B2g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 |
|
||
| ^3B2g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 |
|
||
| ^3B2g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 |
|
||
| ^1B3g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 |
|
||
| ^1B3g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 |
|
||
| ^3B3g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 |
|
||
| ^3B3g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4944018 | 13.45336 | 108508.651 | 97.56 |
|
||
| ^1Au | 2 | 0.5072824 | 13.80386 | 111335.619 | 96.61 |
|
||
| ^1Au | 3 | 0.9109795 | 24.78901 | 199936.884 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4572556 | 12.44256 | 100355.993 | 99.38 |
|
||
| ^3Au | 2 | 0.4896959 | 13.32530 | 107475.826 | 99.01 |
|
||
| ^3Au | 3 | 0.8990692 | 24.46492 | 197322.870 | 98.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7757907681
|
||
2 ^1Ag -108.7058724865
|
||
3 ^1Ag -108.6607484704
|
||
1 ^3Ag -108.8242518853
|
||
2 ^3Ag -108.7304517320
|
||
3 ^3Ag -108.6803622109
|
||
1 ^1B3u -108.8411293952
|
||
2 ^1B3u -108.7486740621
|
||
3 ^1B3u -108.7036698973
|
||
1 ^3B3u -108.9321597302
|
||
2 ^3B3u -108.7620077632
|
||
3 ^3B3u -108.7140053503
|
||
1 ^1B2u -108.8411293952
|
||
2 ^1B2u -108.7486740621
|
||
3 ^1B2u -108.7036698973
|
||
1 ^3B2u -108.9321597302
|
||
2 ^3B2u -108.7620077632
|
||
3 ^3B2u -108.7140053503
|
||
1 ^1B1g -108.6603760649
|
||
2 ^1B1g -108.6557462283
|
||
3 ^1B1g -108.4436657643
|
||
1 ^3B1g -108.6679585300
|
||
2 ^3B1g -108.6551526362
|
||
3 ^3B1g -108.4173893772
|
||
1 ^1B1u -108.8805888702
|
||
2 ^1B1u -108.7835777591
|
||
3 ^1B1u -108.7427501667
|
||
1 ^3B1u -108.9729621032
|
||
2 ^3B1u -108.9306161032
|
||
3 ^3B1u -108.8003289960
|
||
1 ^1B2g -108.9542824082
|
||
2 ^1B2g -108.6734593044
|
||
3 ^1B2g -108.6646087970
|
||
1 ^3B2g -109.0059722092
|
||
2 ^3B2g -108.6868826530
|
||
3 ^3B2g -108.6668369551
|
||
1 ^1B3g -108.9542824082
|
||
2 ^1B3g -108.6734593044
|
||
3 ^1B3g -108.6646087970
|
||
1 ^3B3g -109.0059722092
|
||
2 ^3B3g -108.6868826530
|
||
3 ^3B3g -108.6668369551
|
||
1 ^1Au -108.8934695215
|
||
2 ^1Au -108.8805889077
|
||
3 ^1Au -108.4768918338
|
||
1 ^3Au -108.9306157665
|
||
2 ^3Au -108.8981754201
|
||
3 ^3Au -108.4888021612
|
||
|
||
|
||
Total SCF energy: -108.9361523253
|
||
Total RSTAR energy: -109.3878713172
|
||
Total CC3 energy: -109.4047870350
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6073880 | 16.52787 | 133306.257 | 92.73 |
|
||
| ^1Ag | 2 | 0.6779471 | 18.44788 | 148792.185 | 93.28 |
|
||
| ^1Ag | 3 | 0.7228984 | 19.67107 | 158657.854 | 90.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5598860 | 15.23527 | 122880.773 | 98.30 |
|
||
| ^3Ag | 2 | 0.6544777 | 17.80924 | 143641.252 | 98.05 |
|
||
| ^3Ag | 3 | 0.7011732 | 19.07989 | 153889.721 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 |
|
||
| ^1B3u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 |
|
||
| ^1B3u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 |
|
||
| ^3B3u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 |
|
||
| ^3B3u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 |
|
||
| ^1B2u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 |
|
||
| ^1B2u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 |
|
||
| ^3B2u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 |
|
||
| ^3B2u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7199064 | 19.58965 | 158001.181 | 94.95 |
|
||
| ^1B1g | 2 | 0.7243477 | 19.71050 | 158975.939 | 95.07 |
|
||
| ^1B1g | 3 | 0.8426853 | 22.93063 | 184948.046 | 3.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7128134 | 19.39664 | 156444.466 | 98.56 |
|
||
| ^3B1g | 2 | 0.7251711 | 19.73291 | 159156.659 | 98.42 |
|
||
| ^3B1g | 3 | 0.8213068 | 22.34889 | 180255.999 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5029582 | 13.68619 | 110386.571 | 95.99 |
|
||
| ^1B1u | 2 | 0.5990892 | 16.30205 | 131484.889 | 93.96 |
|
||
| ^1B1u | 3 | 0.6382950 | 17.36889 | 140089.564 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4149449 | 11.29123 | 91069.879 | 99.33 |
|
||
| ^3B1u | 2 | 0.4560281 | 12.40916 | 100086.602 | 99.29 |
|
||
| ^3B1u | 3 | 0.5835822 | 15.88008 | 128081.480 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 |
|
||
| ^1B2g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 |
|
||
| ^1B2g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 |
|
||
| ^3B2g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 |
|
||
| ^3B2g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 |
|
||
| ^1B3g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 |
|
||
| ^1B3g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 |
|
||
| ^3B3g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 |
|
||
| ^3B3g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4913504 | 13.37032 | 107838.942 | 97.31 |
|
||
| ^1Au | 2 | 0.5029587 | 13.68620 | 110386.683 | 95.99 |
|
||
| ^1Au | 3 | 0.9016772 | 24.53588 | 197895.267 | 92.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4560158 | 12.40882 | 100083.890 | 99.29 |
|
||
| ^3Au | 2 | 0.4852776 | 13.20507 | 106506.116 | 98.80 |
|
||
| ^3Au | 3 | 0.8697233 | 23.66637 | 190882.197 | 9.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7973990320
|
||
2 ^1Ag -108.7268399502
|
||
3 ^1Ag -108.6818886534
|
||
1 ^3Ag -108.8449010297
|
||
2 ^3Ag -108.7503093285
|
||
3 ^3Ag -108.7036138677
|
||
1 ^1B3u -108.8623161513
|
||
2 ^1B3u -108.7693534501
|
||
3 ^1B3u -108.7290057179
|
||
1 ^3B3u -108.9499674268
|
||
2 ^3B3u -108.7820899203
|
||
3 ^3B3u -108.7381845154
|
||
1 ^1B2u -108.8623161513
|
||
2 ^1B2u -108.7693534501
|
||
3 ^1B2u -108.7290057179
|
||
1 ^3B2u -108.9499674268
|
||
2 ^3B2u -108.7820899203
|
||
3 ^3B2u -108.7381845154
|
||
1 ^1B1g -108.6848806766
|
||
2 ^1B1g -108.6804393529
|
||
3 ^1B1g -108.5621017274
|
||
1 ^3B1g -108.6919735949
|
||
2 ^3B1g -108.6796159333
|
||
3 ^3B1g -108.5834802645
|
||
1 ^1B1u -108.9018288039
|
||
2 ^1B1u -108.8056977939
|
||
3 ^1B1u -108.7664920098
|
||
1 ^3B1u -108.9898421325
|
||
2 ^3B1u -108.9487589167
|
||
3 ^3B1u -108.8212048679
|
||
1 ^1B2g -108.9733680543
|
||
2 ^1B2g -108.6927534677
|
||
3 ^1B2g -108.6903363049
|
||
1 ^3B2g -109.0246470016
|
||
2 ^3B2g -108.7074446032
|
||
3 ^3B2g -108.6904178188
|
||
1 ^1B3g -108.9733680543
|
||
2 ^1B3g -108.6927534677
|
||
3 ^1B3g -108.6903363049
|
||
1 ^3B3g -109.0246470016
|
||
2 ^3B3g -108.7074446032
|
||
3 ^3B3g -108.6904178188
|
||
1 ^1Au -108.9134366553
|
||
2 ^1Au -108.9018282951
|
||
3 ^1Au -108.5031098436
|
||
1 ^3Au -108.9487712735
|
||
2 ^3Au -108.9195094616
|
||
3 ^3Au -108.5350637431
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 74509.716 20435.488
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:25:08 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
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| End of Coupled Cluster Section (CC) |
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`-------------------------------------'
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Total CPU time used in DALTON: 20 hours 41 minutes 55 seconds
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Total wall time used in DALTON: 5 hours 40 minutes 37 seconds
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Date and time (Linux) : Fri Jan 24 13:25:08 2020
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Host name : nazare116
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