18807 lines
845 KiB
Plaintext
18807 lines
845 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 13:56:04 2020
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Host name : nazare121
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.200
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.60000000 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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|
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.076852 0.000000 1.000000 0.000000
|
||
IC 20.076852 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 25172.22 MHz ( 0.839655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.312500000000 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 0.14 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 3.73 seconds
|
||
Total CPU time used in HERMIT: 4.10 seconds
|
||
Total wall time used in HERMIT: 1.08 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
|
||
-15.668964 -1.148624 -0.545599
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669651 -0.879286 -0.365475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.447797
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.447797
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:05 2020
|
||
Host name : nazare121
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.25 seconds
|
||
@ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010700
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012039
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011808
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011358
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011379
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011345
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011349
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011349
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.559156722634 9.94D-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 -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655
|
||
0.78993038 1.14532578 1.22382274 1.50817761 2.43329868
|
||
2.53705965 2.92551258 2.98172449 3.20676634 3.87907178
|
||
6.40911180 6.85082365 7.09117016 7.10720800 8.66739739
|
||
8.69075432 8.87550472 9.24948211
|
||
|
||
2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
|
||
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
|
||
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
|
||
25.84661694
|
||
|
||
3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
|
||
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
|
||
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
|
||
25.84661694
|
||
|
||
4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800
|
||
8.69075432 8.87550472 10.56519828
|
||
|
||
5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288
|
||
1.01062558 1.22517156 1.38965997 2.30389188 2.95375952
|
||
3.03227460 3.10472172 3.13794467 4.00946833 4.89247743
|
||
6.74039174 7.12097248 7.48673111 7.97689611 8.67649176
|
||
8.98068860 9.18890422
|
||
|
||
6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
|
||
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
|
||
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
|
||
25.99722915
|
||
|
||
7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
|
||
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
|
||
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
|
||
25.99722915
|
||
|
||
8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111
|
||
8.98068860 9.18890422 10.98784415
|
||
|
||
E(LUMO) : -0.04584621 au (symmetry 7)
|
||
- E(HOMO) : -0.45351395 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.40766774 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.631 0.348
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.559156722634
|
||
@ Nuclear repulsion: 15.312500000000
|
||
@ Electronic energy: -123.871656722634
|
||
|
||
@ Final gradient norm: 0.000000993521
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:05 2020
|
||
Host name : nazare121
|
||
|
||
|
||
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 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392
|
||
2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146
|
||
3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400
|
||
4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684
|
||
5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602
|
||
6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737
|
||
7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864
|
||
8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891
|
||
9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819
|
||
10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796
|
||
11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796
|
||
12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580
|
||
13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225
|
||
14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225
|
||
15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852
|
||
16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612
|
||
17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612
|
||
18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986
|
||
19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017
|
||
20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017
|
||
21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026
|
||
22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389
|
||
23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389
|
||
24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312
|
||
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251
|
||
26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501
|
||
27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411
|
||
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251
|
||
29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411
|
||
30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145
|
||
2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006
|
||
3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290
|
||
4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657
|
||
5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943
|
||
6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313
|
||
7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595
|
||
8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265
|
||
9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977
|
||
10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739
|
||
11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739
|
||
12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486
|
||
13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745
|
||
14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745
|
||
15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227
|
||
16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281
|
||
17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281
|
||
18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469
|
||
19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143
|
||
20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143
|
||
21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092
|
||
22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357
|
||
23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357
|
||
24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366
|
||
25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569
|
||
26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139
|
||
27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008
|
||
28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569
|
||
29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008
|
||
30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
|
||
2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
|
||
3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
|
||
4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
|
||
5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
|
||
6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
|
||
7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
|
||
8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
|
||
9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
|
||
10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
|
||
11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
|
||
12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
|
||
13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
|
||
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
|
||
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
|
||
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.3098 0.1618 -0.0000 -4.1908
|
||
2 N :px -0.9055 -0.2144 -0.0000 0.6066
|
||
3 N :px 4.0439 0.6820 0.0000 5.3702
|
||
4 N :px -0.3461 -0.0930 -0.0000 0.8441
|
||
5 N :dxz -0.2631 0.2307 -0.0000 0.1097
|
||
6 N :dxz 1.8940 -0.7307 0.0000 -0.4618
|
||
7 N :dxz -0.4468 0.0307 -0.0000 0.0385
|
||
8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410
|
||
9 N :fxyy -0.0322 -0.0187 0.0088 0.1410
|
||
10 N :fxzz -0.0523 0.0174 0.0000 0.1083
|
||
11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283
|
||
12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283
|
||
13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046
|
||
14 N :g500 -0.1308 0.2361 -0.1436 0.0567
|
||
15 N :g500 -0.1308 0.2361 0.4309 0.0567
|
||
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
|
||
2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
|
||
3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
|
||
4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
|
||
5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
|
||
6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
|
||
7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
|
||
8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
|
||
9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
|
||
10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
|
||
11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
|
||
12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
|
||
13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
|
||
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
|
||
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
|
||
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.3098 0.1618 -0.0000 -4.1908
|
||
2 N :py -0.9055 -0.2144 -0.0000 0.6066
|
||
3 N :py 4.0439 0.6820 0.0000 5.3702
|
||
4 N :py -0.3461 -0.0930 0.0000 0.8441
|
||
5 N :dyz -0.2631 0.2307 -0.0000 0.1097
|
||
6 N :dyz 1.8940 -0.7307 0.0000 -0.4618
|
||
7 N :dyz -0.4468 0.0307 -0.0000 0.0385
|
||
8 N :fxxy -0.0322 -0.0187 0.0088 0.1410
|
||
9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410
|
||
10 N :fyzz -0.0523 0.0174 0.0000 0.1083
|
||
11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283
|
||
12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283
|
||
13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046
|
||
14 N :g500 -0.1308 0.2361 0.4309 0.0567
|
||
15 N :g500 -0.1308 0.2361 -0.1436 0.0567
|
||
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219
|
||
2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380
|
||
3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034
|
||
4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355
|
||
5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096
|
||
6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813
|
||
7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813
|
||
8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.3806
|
||
2 N :dxy 14.2645
|
||
3 N :dxy -0.7727
|
||
6 N :g500 -1.5746
|
||
7 N :g500 -1.5746
|
||
8 N :g500 -1.6017
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757
|
||
2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293
|
||
3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972
|
||
4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087
|
||
5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597
|
||
6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018
|
||
7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885
|
||
8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024
|
||
9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361
|
||
10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409
|
||
11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409
|
||
12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732
|
||
13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633
|
||
14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633
|
||
15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003
|
||
16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541
|
||
17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541
|
||
18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827
|
||
19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242
|
||
20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242
|
||
21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142
|
||
22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975
|
||
23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975
|
||
24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668
|
||
25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121
|
||
26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242
|
||
27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322
|
||
28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121
|
||
29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322
|
||
30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434
|
||
2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482
|
||
3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984
|
||
4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367
|
||
5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219
|
||
6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386
|
||
7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946
|
||
8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396
|
||
9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976
|
||
10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616
|
||
11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616
|
||
12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138
|
||
13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720
|
||
14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720
|
||
15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771
|
||
16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706
|
||
17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706
|
||
18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043
|
||
19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224
|
||
20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224
|
||
21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033
|
||
22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509
|
||
23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509
|
||
24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116
|
||
25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574
|
||
26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148
|
||
27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084
|
||
28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574
|
||
29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084
|
||
30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
|
||
2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
|
||
3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195
|
||
4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067
|
||
5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
|
||
6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417
|
||
7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151
|
||
8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
|
||
9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
|
||
10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830
|
||
11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
|
||
12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
|
||
13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474
|
||
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
|
||
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
|
||
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1031 0.0000 0.8571
|
||
2 N :px -0.7269 0.0000 -0.1772
|
||
3 N :px 2.7840 -0.0000 -0.9458
|
||
4 N :px 0.1395 0.0000 -0.3058
|
||
5 N :dxz -0.0583 -0.0000 0.5634
|
||
6 N :dxz 0.3407 0.0000 -2.2018
|
||
7 N :dxz -1.0761 -0.0000 0.4199
|
||
8 N :fxxx 0.0014 0.0060 0.0226
|
||
9 N :fxyy 0.0014 -0.0181 0.0226
|
||
10 N :fxzz -0.0629 0.0000 -0.1925
|
||
11 N :fxxx -0.4491 0.0008 0.0813
|
||
12 N :fxyy -0.4491 -0.0024 0.0813
|
||
13 N :fxzz 0.4415 0.0000 0.0127
|
||
14 N :g500 -0.0274 -0.1449 0.0722
|
||
15 N :g500 -0.0274 0.4346 0.0722
|
||
16 N :g500 -0.0037 -0.0000 0.4242
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
|
||
2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
|
||
3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195
|
||
4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067
|
||
5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
|
||
6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417
|
||
7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151
|
||
8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
|
||
9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
|
||
10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830
|
||
11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
|
||
12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
|
||
13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474
|
||
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
|
||
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
|
||
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1031 -0.0000 0.8571
|
||
2 N :py -0.7269 0.0000 -0.1772
|
||
3 N :py 2.7840 0.0000 -0.9458
|
||
4 N :py 0.1395 0.0000 -0.3058
|
||
5 N :dyz -0.0583 -0.0000 0.5634
|
||
6 N :dyz 0.3407 0.0000 -2.2018
|
||
7 N :dyz -1.0761 -0.0000 0.4199
|
||
8 N :fxxy 0.0014 -0.0181 0.0226
|
||
9 N :fyyy 0.0014 0.0060 0.0226
|
||
10 N :fyzz -0.0629 -0.0000 -0.1925
|
||
11 N :fxxy -0.4491 -0.0024 0.0813
|
||
12 N :fyyy -0.4491 0.0008 0.0813
|
||
13 N :fyzz 0.4415 -0.0000 0.0127
|
||
14 N :g500 -0.0274 0.4346 0.0722
|
||
15 N :g500 -0.0274 -0.1449 0.0722
|
||
16 N :g500 -0.0037 -0.0000 0.4242
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535
|
||
2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927
|
||
3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631
|
||
4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967
|
||
5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939
|
||
6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445
|
||
7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445
|
||
8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.9823
|
||
2 N :dxy 16.5531
|
||
3 N :dxy -1.0953
|
||
4 N :fxyz -0.0318
|
||
5 N :fxyz 0.0343
|
||
6 N :g500 -1.8056
|
||
7 N :g500 -1.8056
|
||
8 N :g500 -1.7804
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.36 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 13:56:05 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8130
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8125
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2346268125779289
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2301489016193869
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2788134902172743
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2971133603288223
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2978568971719966
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2980745112065932
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2980543047604982
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2980721397115786
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2980785339153726
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2980760117399228
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2980766573127624
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2980763493431766
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2980763625985503
|
||
Iter. 13: Coupled cluster CC2 energy : -109.2980763586859894
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.298076358686
|
||
Final 2-norm of the CC vector function: 1.06733816D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total MP2 energy: -109.2346268126
|
||
|
||
Total CC2 energy: -109.2980763587
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 6.22987555D-01 3.81717149D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.54146337
|
||
2 0.60700375
|
||
3 0.62298755
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.817171D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5414033677 14.7323350508
|
||
2 0.5792839875 15.7631191515
|
||
3 0.6146738910 16.7261274126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.756672990996819
|
||
@@ 1 2 -108.718792371151380
|
||
@@ 1 3 -108.683402467656819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8149 %
|
||
|
||
Double Excitation Contribution : 9.1851 %
|
||
|
||
||T1||/||T2|| : 3.1444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.923205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | -0.076374 |
|
||
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | -0.076375 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.079507 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116633 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.190594
|
||
|
||
Printed all double excitations greater than 0.060614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6725 %
|
||
|
||
Double Excitation Contribution : 19.3275 %
|
||
|
||
||T1||/||T2|| : 2.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | 0.862209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | 0.094077 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.109727 |
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.129183 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.198938 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.129185 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.198929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
Printed all single excitations greater than 0.179636
|
||
|
||
Printed all double excitations greater than 0.087926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0921 %
|
||
|
||
Double Excitation Contribution : 30.9079 %
|
||
|
||
||T1||/||T2|| : 1.4951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.179214 |
|
||
| 2 2 | 1 1 | 55 | | 0.525510 |
|
||
| 3 3 | 1 1 | 70 | | 0.525503 |
|
||
| 5 5 | 1 1 | 85 | | 0.170878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.222191 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.377573 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.222203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
Printed all single excitations greater than 0.166243
|
||
|
||
Printed all double excitations greater than 0.111190
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5168031043 14.0629278312
|
||
2 0.5445283901 14.8173712358
|
||
3 0.6192568731 16.8508366994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.781273254416320
|
||
@@ 1 2 -108.753547968602504
|
||
@@ 1 3 -108.678819485555110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9080 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4147 % / 2.6773 %
|
||
|
||
||T1||/||T2|| : 4.8413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.791179 |
|
||
| 5 5 | 1 1 | 85 | | -0.537908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.046009 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.063624 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.046009 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.063624 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048500 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.195865
|
||
|
||
|
||
Printed all double excitations greater than 0.040458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5099 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6852 % / 2.8049 %
|
||
|
||
||T1||/||T2|| : 4.6120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.572716 |
|
||
| 5 5 | 1 1 | 85 | | 0.729215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.053937 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.058616 |
|
||
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053415 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.053937 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.058616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.195458
|
||
|
||
|
||
Printed all double excitations greater than 0.042380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3776 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2290 % / 1.3934 %
|
||
|
||
||T1||/||T2|| : 3.7550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.649291 |
|
||
| 3 3 | 1 1 | 70 | | 0.649291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.205977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.193264
|
||
|
||
|
||
Printed all double excitations greater than 0.051468
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4470101887 12.1637659905
|
||
2 0.5778046451 15.7228641970
|
||
3 0.6305355281 17.1577445122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.851066169984080
|
||
@@ 2 2 -108.720271713553004
|
||
@@ 2 3 -108.667540830623111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7688 %
|
||
|
||
Double Excitation Contribution : 25.2312 %
|
||
|
||
||T1||/||T2|| : 1.7214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.195853 |
|
||
| 6 5 | 1 1 | 66 | | 0.821615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.229787 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.177892 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.128810 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.134363 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.276816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.172938
|
||
|
||
Printed all double excitations greater than 0.100461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4189 %
|
||
|
||
Double Excitation Contribution : 5.5811 %
|
||
|
||
||T1||/||T2|| : 4.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.966356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069815 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050662 |
|
||
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.056119 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.092831 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.087143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194339
|
||
|
||
Printed all double excitations greater than 0.047249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6638 %
|
||
|
||
Double Excitation Contribution : 9.3362 %
|
||
|
||
||T1||/||T2|| : 3.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.879007 |
|
||
| 6 5 | 1 1 | 66 | | 0.322359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064634 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.100821 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.075376 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088822 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.072727 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086141 |
|
||
| 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.062734 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.089736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.190435
|
||
|
||
Printed all double excitations greater than 0.061110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3989200315 10.8551662472
|
||
2 0.5614782985 15.2786017058
|
||
3 0.6176505486 16.8071263868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.899156327148020
|
||
@@ 2 2 -108.736598060194993
|
||
@@ 2 3 -108.680425810036411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0767 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4914 % / 4.4319 %
|
||
|
||
||T1||/||T2|| : 3.9853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.951349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.083857 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.105759 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | -0.049735 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.061230 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.072237 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.086771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.193986
|
||
|
||
|
||
Printed all double excitations greater than 0.048676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5688 % / 1.2042 %
|
||
|
||
||T1||/||T2|| : 7.4431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.968314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.026679 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.038241 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.038204 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.040995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6062 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2585 % / 3.1353 %
|
||
|
||
||T1||/||T2|| : 4.6647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.916644 |
|
||
| 6 5 | 1 1 | 66 | | 0.222080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.061417 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.061786 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.050944 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.043542 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.088748 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.046505 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.195557
|
||
|
||
|
||
Printed all double excitations greater than 0.041923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4470101887 12.1637659905
|
||
2 0.5778046451 15.7228641970
|
||
3 0.6305355281 17.1577445122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.851066169984080
|
||
@@ 3 2 -108.720271713553018
|
||
@@ 3 3 -108.667540830623039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7688 %
|
||
|
||
Double Excitation Contribution : 25.2312 %
|
||
|
||
||T1||/||T2|| : 1.7214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.195853 |
|
||
| 7 5 | 1 1 | 66 | | 0.821615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.276816 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.134363 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.128810 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.177892 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.229787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.172938
|
||
|
||
Printed all double excitations greater than 0.100461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4189 %
|
||
|
||
Double Excitation Contribution : 5.5811 %
|
||
|
||
||T1||/||T2|| : 4.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.966356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050662 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069815 |
|
||
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.056119 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.087143 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.092831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.194339
|
||
|
||
Printed all double excitations greater than 0.047249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6638 %
|
||
|
||
Double Excitation Contribution : 9.3362 %
|
||
|
||
||T1||/||T2|| : 3.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.879007 |
|
||
| 7 5 | 1 1 | 66 | | 0.322359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.072727 |
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088822 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.100821 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.075376 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064634 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.089736 |
|
||
| 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.062734 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.190435
|
||
|
||
Printed all double excitations greater than 0.061110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3989200315 10.8551662472
|
||
2 0.5614782985 15.2786017058
|
||
3 0.6176505486 16.8071263868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.899156327148020
|
||
@@ 3 2 -108.736598060194979
|
||
@@ 3 3 -108.680425810036340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0767 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4914 % / 4.4319 %
|
||
|
||
||T1||/||T2|| : 3.9853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.951349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.086771 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.072237 |
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.061230 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049735 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.105759 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.083857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.193986
|
||
|
||
|
||
Printed all double excitations greater than 0.048676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5688 % / 1.2042 %
|
||
|
||
||T1||/||T2|| : 7.4431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.968314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.026679 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.040995 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.038241 |
|
||
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.038204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6062 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2585 % / 3.1353 %
|
||
|
||
||T1||/||T2|| : 4.6647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.916644 |
|
||
| 7 5 | 1 1 | 66 | | 0.222080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.088748 |
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.043542 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.050944 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.061786 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043869 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.046505 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.061417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
|
||
Printed all single excitations greater than 0.195557
|
||
|
||
|
||
Printed all double excitations greater than 0.041923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6230623416 16.9543887646
|
||
2 0.6312747858 17.1778607390
|
||
3 0.8146250758 22.1670759252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.675014017064342
|
||
@@ 4 2 -108.666801572867556
|
||
@@ 4 3 -108.483451282865460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1828 %
|
||
|
||
Double Excitation Contribution : 29.8172 %
|
||
|
||
||T1||/||T2|| : 1.5342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.580153 |
|
||
| 3 2 | 1 1 | 17 | | 0.580154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.260845 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.224368 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.224368 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.260844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.167550
|
||
|
||
Printed all double excitations greater than 0.109210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7650 %
|
||
|
||
Double Excitation Contribution : 28.2350 %
|
||
|
||
||T1||/||T2|| : 1.5943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.587000 |
|
||
| 3 2 | 1 1 | 17 | | -0.587014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.236260 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.236259 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.236255 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.236254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.169428
|
||
|
||
Printed all double excitations greater than 0.106273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0293 %
|
||
|
||
Double Excitation Contribution : 99.9707 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011710 |
|
||
| 3 2 | 5 1 | 21 | | -0.011714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499979 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499986 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499782 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003423
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6266729016 17.0526370993
|
||
2 0.6304843957 17.1563531289
|
||
3 0.8151296939 22.1808072822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.671403457091301
|
||
@@ 4 2 -108.667591963016534
|
||
@@ 4 3 -108.482946664766274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6961 % / 7.4505 %
|
||
|
||
||T1||/||T2|| : 3.3578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.664278 |
|
||
| 3 2 | 1 1 | 17 | | -0.664320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.129963 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.108616 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.108609 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.129953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.191680
|
||
|
||
|
||
Printed all double excitations greater than 0.057085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7095 % / 9.0287 %
|
||
|
||
||T1||/||T2|| : 3.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.658330 |
|
||
| 3 2 | 1 1 | 17 | | -0.658296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.153512 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.110354 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.110360 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.153518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.190013
|
||
|
||
|
||
Printed all double excitations greater than 0.062412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 99.2327 %
|
||
|
||
||T1||/||T2|| : 0.0877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.046492 |
|
||
| 2 3 | 2 1 | 33 | | -0.038611 |
|
||
| 3 2 | 1 1 | 17 | | -0.046384 |
|
||
| 3 2 | 2 1 | 18 | | -0.038525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.403975 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.576318 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.577285 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.404518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.017478
|
||
|
||
|
||
Printed all double excitations greater than 0.199235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2882439966 7.8435181386
|
||
2 0.3417576080 9.2996975781
|
||
3 0.4621224862 12.5749925228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.009832362051554
|
||
@@ 5 2 -108.956318750681007
|
||
@@ 5 3 -108.835953872531263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5081 %
|
||
|
||
Double Excitation Contribution : 3.4919 %
|
||
|
||
||T1||/||T2|| : 5.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.690300 |
|
||
| 7 3 | 1 1 | 73 | | 0.690300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.040503 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.040503 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.049018 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3314 %
|
||
|
||
Double Excitation Contribution : 4.6686 %
|
||
|
||
||T1||/||T2|| : 4.5188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.655258 |
|
||
| 6 2 | 1 1 | 57 | | -0.490698 |
|
||
| 7 3 | 1 1 | 73 | | -0.490698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062022 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070435 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.195276
|
||
|
||
Printed all double excitations greater than 0.043214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8752 %
|
||
|
||
Double Excitation Contribution : 7.1248 %
|
||
|
||
||T1||/||T2|| : 3.6105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.216756 |
|
||
| 5 1 | 1 2 | 29 | | 0.851823 |
|
||
| 6 2 | 1 1 | 57 | | 0.238158 |
|
||
| 7 3 | 1 1 | 73 | | 0.238158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.099509 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.064893 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.110482 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.110482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.192744
|
||
|
||
Printed all double excitations greater than 0.053385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1649372547 4.4881710075
|
||
2 0.2137972223 5.8177183600
|
||
3 0.3324385034 9.0461118422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.133139104009658
|
||
@@ 5 2 -109.084279136348542
|
||
@@ 5 3 -108.965637855286445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2762 % / 0.5091 %
|
||
|
||
||T1||/||T2|| : 11.2398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688677 |
|
||
| 7 3 | 1 1 | 73 | | 0.688677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004054 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004054 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009552 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007865 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.006154 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006370 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004508 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004712 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009552 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007865 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006154 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006370 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004508 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004712 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.017246 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007761 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.009314 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014826 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007510 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008390 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004886 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004526 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.014749 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014826 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011339 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.007510 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.009263 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008390 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.008137 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005848 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004393 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004271 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.017246 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007761 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009314 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004886 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004526 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003692 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003692 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006323 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003772 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009296 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004986 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006210 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009296 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006210 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008030 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008937 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.008620 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006234 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006280 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004585 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004776 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003984 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009521 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005425 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003865 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009521 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005425 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003984 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.007047 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006323 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009296 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003772 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006210 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009296 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004986 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006210 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009521 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005425 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003984 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008937 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.008620 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006234 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006280 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004585 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004776 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.007047 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003865 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009521 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005425 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003984 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008030 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014749 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011339 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.009263 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.008137 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005848 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004393 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199213
|
||
|
||
|
||
Printed all double excitations greater than 0.003545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.6204 %
|
||
|
||
||T1||/||T2|| : 10.9276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.696187 |
|
||
| 7 3 | 1 1 | 73 | | 0.696187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003799 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003799 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.009986 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.008219 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.006428 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007034 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004614 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005127 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009986 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.008219 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.006428 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007034 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004614 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005127 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018031 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.008217 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.009520 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.016788 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013282 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.010214 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009769 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006891 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004204 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005166 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005215 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.014527 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.016788 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008614 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013282 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.008387 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.010214 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009769 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006891 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005166 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005215 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.018031 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.008217 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.009520 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004204 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005878 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009135 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005273 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006179 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.008800 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009026 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.009189 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006238 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005987 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004874 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004543 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.003971 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009252 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005362 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005878 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009135 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005273 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006179 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.009026 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.009189 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006238 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005987 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004874 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004543 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009252 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005362 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003971 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008800 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005160 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004354 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003883 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004151 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005223 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004498 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005160 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004354 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.014527 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003883 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008614 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008387 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004151 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005223 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.003645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5080 % / 1.0386 %
|
||
|
||
||T1||/||T2|| : 7.9788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.944183 |
|
||
| 5 1 | 2 2 | 30 | | -0.250040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043536 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043536 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035853 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024872
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2475097476 6.7350828379
|
||
2 0.4129080839 11.2358005156
|
||
3 0.6391007614 17.3908163685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.050566611078295
|
||
@@ 6 2 -108.885168274741076
|
||
@@ 6 3 -108.658975597243526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3060 %
|
||
|
||
Double Excitation Contribution : 6.6940 %
|
||
|
||
||T1||/||T2|| : 3.7335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.952129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128880 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.107457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.193190
|
||
|
||
Printed all double excitations greater than 0.051745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8714 %
|
||
|
||
Double Excitation Contribution : 3.1286 %
|
||
|
||
||T1||/||T2|| : 5.5645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.955180 |
|
||
| 5 2 | 2 1 | 34 | | -0.204465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.038925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3034 %
|
||
|
||
Double Excitation Contribution : 12.6966 %
|
||
|
||
||T1||/||T2|| : 2.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | 0.757947 |
|
||
| 6 1 | 1 1 | 1 | | 0.482546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.172520 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.123459 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.111642 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.098896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.186873
|
||
|
||
Printed all double excitations greater than 0.071264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137557591 5.8165900888
|
||
2 0.3708430285 10.0911521307
|
||
3 0.6318175637 17.1926304755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.084320599555355
|
||
@@ 6 2 -108.927233330162110
|
||
@@ 6 3 -108.666258795020354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5773 % / 1.2828 %
|
||
|
||
||T1||/||T2|| : 7.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.973209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040982 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052277 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
|
||
Printed all double excitations greater than 0.027277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 0.6776 %
|
||
|
||
||T1||/||T2|| : 10.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.954851 |
|
||
| 5 2 | 2 1 | 34 | | -0.231976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007880 |
|
||
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005298 |
|
||
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.005198 |
|
||
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004357 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 |
|
||
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.007662 |
|
||
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.013359 |
|
||
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | 0.008108 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007880 |
|
||
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004357 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 |
|
||
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.005913 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009372 |
|
||
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.006020 |
|
||
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005676 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 |
|
||
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003783 |
|
||
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004286 |
|
||
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.004783 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.017097 |
|
||
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004264 |
|
||
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004252 |
|
||
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005358 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007377 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.008808 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.010525 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.015874 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.016325 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.009885 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.012075 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004014 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.011687 |
|
||
| 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.003881 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006319 |
|
||
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004291 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.006624 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.009398 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.015951 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007859 |
|
||
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004335 |
|
||
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004220 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005350 |
|
||
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.005922 |
|
||
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004405 |
|
||
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.010189 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.003870 |
|
||
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004323 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007090 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.006865 |
|
||
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004040 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.013768 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004287 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004280 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.003882 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004842 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.005499 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004845 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004256 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004610 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.003932 |
|
||
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006340 |
|
||
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003894 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008359 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005163 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.005488 |
|
||
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004147 |
|
||
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004134 |
|
||
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004462 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010425 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.008329 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.010697 |
|
||
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004210 |
|
||
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.008745 |
|
||
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004452 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004821 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.004154 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.004601 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005083 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007901 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006766 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004505 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005222 |
|
||
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.005570 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007481 |
|
||
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006198 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005488 |
|
||
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.004611 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004842 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004776 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004064 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007248 |
|
||
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004190 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007442 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004927 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.009276 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004439 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004352 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005876 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004079 |
|
||
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004533 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.007290 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.003780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8981 % / 3.5551 %
|
||
|
||
||T1||/||T2|| : 4.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | 0.216784 |
|
||
| 6 1 | 1 1 | 1 | | 0.887013 |
|
||
| 6 1 | 2 2 | 18 | | 0.218228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.063711 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.109654 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.061471 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.043467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
|
||
Printed all double excitations greater than 0.042205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2475097476 6.7350828379
|
||
2 0.4129080839 11.2358005156
|
||
3 0.6391007614 17.3908163685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.050566611078295
|
||
@@ 7 2 -108.885168274741090
|
||
@@ 7 3 -108.658975597243526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3060 %
|
||
|
||
Double Excitation Contribution : 6.6940 %
|
||
|
||
||T1||/||T2|| : 3.7335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.952129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.085510 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.107457 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.193190
|
||
|
||
Printed all double excitations greater than 0.051745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8714 %
|
||
|
||
Double Excitation Contribution : 3.1286 %
|
||
|
||
||T1||/||T2|| : 5.5645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.955180 |
|
||
| 5 3 | 2 1 | 42 | | -0.204465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.035644 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.038925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196847
|
||
|
||
Printed all double excitations greater than 0.035376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3034 %
|
||
|
||
Double Excitation Contribution : 12.6966 %
|
||
|
||
||T1||/||T2|| : 2.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | 0.757947 |
|
||
| 7 1 | 1 1 | 1 | | 0.482546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.123459 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.111642 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.172520 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.098896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
Printed all single excitations greater than 0.186873
|
||
|
||
Printed all double excitations greater than 0.071264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137557591 5.8165900888
|
||
2 0.3708430285 10.0911521307
|
||
3 0.6318175637 17.1926304755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.084320599555355
|
||
@@ 7 2 -108.927233330162125
|
||
@@ 7 3 -108.666258795020340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5773 % / 1.2828 %
|
||
|
||
||T1||/||T2|| : 7.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.973209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.032737 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.030369 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041091 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052277 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
|
||
Printed all double excitations greater than 0.027277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2155 % / 0.6776 %
|
||
|
||
||T1||/||T2|| : 10.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.954851 |
|
||
| 5 3 | 2 1 | 42 | | -0.231976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.007782 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007880 |
|
||
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004357 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007880 |
|
||
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005298 |
|
||
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.005198 |
|
||
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.004357 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.004156 |
|
||
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005676 |
|
||
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.007662 |
|
||
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.013359 |
|
||
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | 0.008108 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.007215 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.012313 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004788 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.016280 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004329 |
|
||
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.005913 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009372 |
|
||
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.006020 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.005269 |
|
||
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003783 |
|
||
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004286 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.007290 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.011687 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.006624 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.009398 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.015951 |
|
||
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.010189 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.003870 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.017097 |
|
||
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004264 |
|
||
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004323 |
|
||
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004040 |
|
||
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004220 |
|
||
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.005922 |
|
||
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004405 |
|
||
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.004783 |
|
||
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004252 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007377 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.006865 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.010525 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.016325 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.012075 |
|
||
| 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.003881 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006319 |
|
||
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005358 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007859 |
|
||
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004291 |
|
||
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.004611 |
|
||
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004776 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004842 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.013768 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004287 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005488 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010425 |
|
||
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004462 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004280 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.003882 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004842 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.008329 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.010697 |
|
||
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004210 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004845 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004256 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004610 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.003932 |
|
||
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004452 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004190 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004821 |
|
||
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006340 |
|
||
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003894 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.004154 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005163 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004064 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.004601 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.005488 |
|
||
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004147 |
|
||
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004134 |
|
||
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.008745 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005083 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007901 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006766 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004505 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005222 |
|
||
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.005570 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007481 |
|
||
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006198 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.005499 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007248 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008359 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003866 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004014 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.009276 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004439 |
|
||
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004335 |
|
||
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005350 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004352 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007442 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004927 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007090 |
|
||
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004533 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004079 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.008808 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.015874 |
|
||
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.009885 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.003780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8981 % / 3.5551 %
|
||
|
||
||T1||/||T2|| : 4.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | 0.216784 |
|
||
| 7 1 | 1 1 | 1 | | 0.887013 |
|
||
| 7 1 | 2 2 | 18 | | 0.218228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.063090 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.061471 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.109654 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.063711 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.043467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
|
||
Printed all double excitations greater than 0.042205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2568986943 6.9905690749
|
||
2 0.2882441790 7.8435231016
|
||
3 0.7500183611 20.4090377894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.041177664339799
|
||
@@ 8 2 -109.009832179666532
|
||
@@ 8 3 -108.548057997549876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0958 %
|
||
|
||
Double Excitation Contribution : 2.9042 %
|
||
|
||
||T1||/||T2|| : 5.7821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.691131 |
|
||
| 7 2 | 1 1 | 17 | | -0.691123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037801 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197074
|
||
|
||
Printed all double excitations greater than 0.034083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5082 %
|
||
|
||
Double Excitation Contribution : 3.4918 %
|
||
|
||
||T1||/||T2|| : 5.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.690299 |
|
||
| 7 2 | 1 1 | 17 | | 0.690301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.039439 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.039439 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049017 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7413 %
|
||
|
||
Double Excitation Contribution : 8.2587 %
|
||
|
||
||T1||/||T2|| : 3.3329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.669677 |
|
||
| 7 2 | 2 1 | 18 | | 0.669572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.087338 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.100552 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.087341 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.100553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.191563
|
||
|
||
Printed all double excitations greater than 0.057476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2137951300 5.8176614253
|
||
2 0.2537040507 6.9036383996
|
||
3 0.7478977509 20.3513330492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.084281228661098
|
||
@@ 8 2 -109.044372307973106
|
||
@@ 8 3 -108.550178607797449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2101 % / 0.6205 %
|
||
|
||
||T1||/||T2|| : 10.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.696199 |
|
||
| 7 2 | 1 1 | 17 | | 0.696176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.018872 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.018869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199168
|
||
|
||
|
||
Printed all double excitations greater than 0.018227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2502 % / 0.8324 %
|
||
|
||
||T1||/||T2|| : 9.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.697415 |
|
||
| 7 2 | 1 1 | 17 | | 0.697415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022082 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022087 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024294 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5391 % / 1.8040 %
|
||
|
||
||T1||/||T2|| : 6.4558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.687903 |
|
||
| 7 2 | 2 1 | 18 | | 0.688014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.039168 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.045733 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.039150 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.045752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.197643
|
||
|
||
|
||
Printed all double excitations greater than 0.030615
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2980763586859894
|
||
Iter. 1: Coupled cluster CCSD energy : -108.8777029844665947
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0646226903217126
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0704794667370550
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0803426132870584
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0852897265614558
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0872469138818701
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0877636984904626
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0879964686353389
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0880328248438076
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0880040970988176
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0880217552152089
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0880182979647230
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0880184060378895
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0880184218085844
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0880186593620493
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0880188011659868
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0880188723957787
|
||
Iter. 18: Coupled cluster CCSD energy : -109.0880188272045075
|
||
Iter. 19: Coupled cluster CCSD energy : -109.0880188562282740
|
||
Iter. 20: Coupled cluster CCSD energy : -109.0880188632871892
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.088018863287
|
||
Final 2-norm of the CC vector function: 2.19060989D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total RSTAR energy: -109.2980763587
|
||
|
||
Total CCSD energy: -109.0880188633
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366098033 6.4384802649
|
||
2 0.2998862429 8.1603197762
|
||
3 0.3647989695 9.9266849183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.851409060007256
|
||
@@ 1 2 -108.788132620338459
|
||
@@ 1 3 -108.723219893792759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1898 %
|
||
|
||
Double Excitation Contribution : 98.8102 %
|
||
|
||
||T1||/||T2|| : 0.1097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.065353 |
|
||
| 2 2 | 2 1 | 56 | | 0.026709 |
|
||
| 3 3 | 1 1 | 70 | | -0.065353 |
|
||
| 3 3 | 2 1 | 71 | | 0.026710 |
|
||
| 5 5 | 1 1 | 85 | | -0.024260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.397063 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.199840 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.397063 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.730059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.021816
|
||
|
||
Printed all double excitations greater than 0.198807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0387 %
|
||
|
||
Double Excitation Contribution : 99.9613 %
|
||
|
||
||T1||/||T2|| : 0.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | 0.013293 |
|
||
| 2 2 | 11 1 | 65 | | 0.004036 |
|
||
| 3 3 | 5 1 | 74 | | 0.013292 |
|
||
| 3 3 | 11 1 | 80 | | 0.004035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.282243 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.564490 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.282246 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.282248 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.564490 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.282243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.003934
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9128 %
|
||
|
||
Double Excitation Contribution : 92.0872 %
|
||
|
||
||T1||/||T2|| : 0.2931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.180775 |
|
||
| 2 2 | 2 1 | 56 | | 0.063811 |
|
||
| 3 3 | 1 1 | 70 | | 0.180777 |
|
||
| 3 3 | 2 1 | 71 | | -0.063812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.200753 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.200753 |
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.599765 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.599776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.056259
|
||
|
||
Printed all double excitations greater than 0.191924
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4201617382 11.4331824883
|
||
2 0.4272066654 11.6248847079
|
||
3 0.5169769999 14.0676597720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.667857125095040
|
||
@@ 1 2 -108.660812197936465
|
||
@@ 1 3 -108.571041863385162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.6357 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9348 % / 81.4294 %
|
||
|
||
||T1||/||T2|| : 0.3629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.316519 |
|
||
| 5 5 | 2 1 | 86 | | 0.079465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.235366 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.588401 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.588401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
|
||
Printed all single excitations greater than 0.068222
|
||
|
||
|
||
Printed all double excitations greater than 0.188005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0357 %
|
||
|
||
Double Excitation Contribution (+/-): 58.0238 % / 39.9405 %
|
||
|
||
||T1||/||T2|| : 0.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.077670 |
|
||
| 1 1 | 2 2 | 29 | | 0.038869 |
|
||
| 2 2 | 1 1 | 55 | | -0.058786 |
|
||
| 3 3 | 1 1 | 70 | | -0.058786 |
|
||
| 5 5 | 1 1 | 85 | | 0.048697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.231847 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.282885 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.231847 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.282885 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.672603 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.309419 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.309419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.028536
|
||
|
||
|
||
Printed all double excitations greater than 0.197954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5438 % / 1.9353 %
|
||
|
||
||T1||/||T2|| : 6.2719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.860578 |
|
||
| 5 5 | 1 1 | 85 | | -0.399572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.043615 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.043615 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.052542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197505
|
||
|
||
|
||
Printed all double excitations greater than 0.031490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3408308839 9.2744801317
|
||
2 0.4335566642 11.7976769665
|
||
3 0.4619338460 12.5698593628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.747187979413638
|
||
@@ 2 2 -108.654462199079560
|
||
@@ 2 3 -108.626085017298280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9076 %
|
||
|
||
Double Excitation Contribution : 83.0924 %
|
||
|
||
||T1||/||T2|| : 0.4511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.103959 |
|
||
| 6 5 | 1 1 | 66 | | 0.387223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189578 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.681774 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.518855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.082238
|
||
|
||
Printed all double excitations greater than 0.182310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1608 %
|
||
|
||
Double Excitation Contribution : 91.8392 %
|
||
|
||
||T1||/||T2|| : 0.2981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.077249 |
|
||
| 2 1 | 1 2 | 16 | | 0.058306 |
|
||
| 6 5 | 1 1 | 66 | | -0.262513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.315074 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.791261 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.318893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.057134
|
||
|
||
Printed all double excitations greater than 0.191666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1587 %
|
||
|
||
Double Excitation Contribution : 64.8413 %
|
||
|
||
||T1||/||T2|| : 0.7364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.573728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.539748 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.200417 |
|
||
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.163641 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.383535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9135
|
||
|
||
Printed all single excitations greater than 0.118590
|
||
|
||
Printed all double excitations greater than 0.161048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3055891134 8.3155027758
|
||
2 0.3527851089 9.5997711422
|
||
3 0.3968961946 10.8000948436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.782429749861194
|
||
@@ 2 2 -108.735233754374704
|
||
@@ 2 3 -108.691122668654714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1638 % / 92.3515 %
|
||
|
||
||T1||/||T2|| : 0.1596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.134680 |
|
||
| 2 1 | 2 2 | 17 | | 0.048872 |
|
||
| 2 1 | 3 2 | 18 | | 0.042647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.215747 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.621351 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.659079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.031526
|
||
|
||
|
||
Printed all double excitations greater than 0.197500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4338 % / 26.8609 %
|
||
|
||
||T1||/||T2|| : 1.2429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.764501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.343319 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.386474 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.191700 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.232700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.155827
|
||
|
||
|
||
Printed all double excitations greater than 0.125371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7811 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3916 % / 12.8273 %
|
||
|
||
||T1||/||T2|| : 1.8710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.863633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.293871 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.205122 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.192972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.176387
|
||
|
||
|
||
Printed all double excitations greater than 0.094274
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3408308839 9.2744801317
|
||
2 0.4335566642 11.7976769665
|
||
3 0.4619338460 12.5698593628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.747187979413653
|
||
@@ 3 2 -108.654462199079546
|
||
@@ 3 3 -108.626085017298280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9076 %
|
||
|
||
Double Excitation Contribution : 83.0924 %
|
||
|
||
||T1||/||T2|| : 0.4511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.103959 |
|
||
| 7 5 | 1 1 | 66 | | 0.387223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.681774 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189578 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.518855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.082238
|
||
|
||
Printed all double excitations greater than 0.182310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1608 %
|
||
|
||
Double Excitation Contribution : 91.8392 %
|
||
|
||
||T1||/||T2|| : 0.2981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.077249 |
|
||
| 3 1 | 1 2 | 16 | | 0.058306 |
|
||
| 7 5 | 1 1 | 66 | | -0.262513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.315074 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.318893 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.791261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.057134
|
||
|
||
Printed all double excitations greater than 0.191666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1587 %
|
||
|
||
Double Excitation Contribution : 64.8413 %
|
||
|
||
||T1||/||T2|| : 0.7364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.573728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.163641 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.200417 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.539748 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.383535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9135
|
||
|
||
Printed all single excitations greater than 0.118590
|
||
|
||
Printed all double excitations greater than 0.161048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3055891134 8.3155027758
|
||
2 0.3527851089 9.5997711422
|
||
3 0.3968961946 10.8000948436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.782429749861208
|
||
@@ 3 2 -108.735233754374704
|
||
@@ 3 3 -108.691122668654714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1638 % / 92.3515 %
|
||
|
||
||T1||/||T2|| : 0.1596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.134680 |
|
||
| 3 1 | 2 2 | 17 | | 0.048872 |
|
||
| 3 1 | 3 2 | 18 | | 0.042647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.621351 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.215747 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.659079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.031526
|
||
|
||
|
||
Printed all double excitations greater than 0.197500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.7053 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4338 % / 26.8609 %
|
||
|
||
||T1||/||T2|| : 1.2429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.764501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.191700 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.386474 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.343319 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.232700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.155827
|
||
|
||
|
||
Printed all double excitations greater than 0.125371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7811 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3916 % / 12.8273 %
|
||
|
||
||T1||/||T2|| : 1.8710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.863633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.205122 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.293871 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.192972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.176387
|
||
|
||
|
||
Printed all double excitations greater than 0.094274
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2998861886 8.1603182986
|
||
2 0.3648012957 9.9267482164
|
||
3 0.3774171164 10.2700421627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.788132674639073
|
||
@@ 4 2 -108.723217567632020
|
||
@@ 4 3 -108.710601746851694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0293 %
|
||
|
||
Double Excitation Contribution : 99.9707 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011573 |
|
||
| 2 3 | 11 1 | 42 | | 0.003513 |
|
||
| 3 2 | 5 1 | 21 | | -0.011573 |
|
||
| 3 2 | 11 1 | 27 | | -0.003513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491520 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491520 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491520 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.003425
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4862 %
|
||
|
||
Double Excitation Contribution : 95.5138 %
|
||
|
||
||T1||/||T2|| : 0.2167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.136123 |
|
||
| 2 3 | 2 1 | 33 | | -0.048038 |
|
||
| 3 2 | 1 1 | 17 | | 0.136123 |
|
||
| 3 2 | 2 1 | 18 | | -0.048038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.196053 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479566 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.423429 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.423429 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.479566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.042361
|
||
|
||
Printed all double excitations greater than 0.195462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.007852 |
|
||
| 2 3 | 5 1 | 36 | | -0.006198 |
|
||
| 3 2 | 1 1 | 17 | | 0.007852 |
|
||
| 3 2 | 5 1 | 21 | | -0.006198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.460513 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.521732 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.521732 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.460513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.003014
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366027926 6.4382894952
|
||
2 0.2971650710 8.0862729219
|
||
3 0.3907762398 10.6335624017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.851416070664030
|
||
@@ 4 2 -108.790853792245088
|
||
@@ 4 3 -108.697242623471681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0715 % / 99.6829 %
|
||
|
||
||T1||/||T2|| : 0.0496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.029849 |
|
||
| 2 3 | 5 1 | 36 | | 0.011227 |
|
||
| 3 2 | 1 1 | 17 | | -0.029849 |
|
||
| 3 2 | 5 1 | 21 | | 0.011227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.487462 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484214 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.484214 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.487462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.009911
|
||
|
||
|
||
Printed all double excitations greater than 0.199754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 98.9283 %
|
||
|
||
||T1||/||T2|| : 0.0958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.062511 |
|
||
| 3 2 | 1 1 | 17 | | -0.062511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.492682 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.477994 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477994 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.492682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.019083
|
||
|
||
|
||
Printed all double excitations greater than 0.199088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1318 %
|
||
|
||
Double Excitation Contribution (+/-): 9.4974 % / 80.3708 %
|
||
|
||
||T1||/||T2|| : 0.3358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.204982 |
|
||
| 2 3 | 2 1 | 33 | | 0.073615 |
|
||
| 3 2 | 1 1 | 17 | | 0.204982 |
|
||
| 3 2 | 2 1 | 18 | | -0.073613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.257980 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.392789 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.190009 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.406648 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.190019 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.406646 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.392787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
|
||
Printed all single excitations greater than 0.063661
|
||
|
||
|
||
Printed all double excitations greater than 0.189598
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1770531129 4.8178602796
|
||
2 0.2671736775 7.2701655887
|
||
3 0.5299491047 14.4206486991
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.910965750427778
|
||
@@ 5 2 -108.820845185807755
|
||
@@ 5 3 -108.558069758610060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4955 %
|
||
|
||
Double Excitation Contribution : 5.5045 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.681337 |
|
||
| 7 3 | 1 1 | 73 | | 0.681337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.084508 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.052143 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.084508 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.052143 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061670 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8824 %
|
||
|
||
Double Excitation Contribution : 5.1176 %
|
||
|
||
||T1||/||T2|| : 4.3059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.686053 |
|
||
| 5 1 | 2 2 | 30 | | -0.213146 |
|
||
| 6 2 | 1 1 | 57 | | -0.458961 |
|
||
| 7 3 | 1 1 | 73 | | -0.458961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061846 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.052002 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.194815
|
||
|
||
Printed all double excitations greater than 0.045244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1850 %
|
||
|
||
Double Excitation Contribution : 6.8150 %
|
||
|
||
||T1||/||T2|| : 3.6978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.227025 |
|
||
| 5 1 | 1 2 | 29 | | 0.641055 |
|
||
| 5 1 | 2 2 | 30 | | 0.425847 |
|
||
| 6 2 | 1 1 | 57 | | 0.332004 |
|
||
| 7 3 | 1 1 | 73 | | 0.332004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.079274 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054129 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070915 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070915 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.071397 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.071397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.193065
|
||
|
||
Printed all double excitations greater than 0.052211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0166765625 0.4537923488
|
||
2 0.0943839721 2.5683185289
|
||
3 0.2550291599 6.9396964543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.071342300811168
|
||
@@ 5 2 -108.993634891157683
|
||
@@ 5 3 -108.832989703405673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1645 % / 0.4117 %
|
||
|
||
||T1||/||T2|| : 13.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.689257 |
|
||
| 7 3 | 1 1 | 73 | | 0.689257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004265 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003467 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004265 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003467 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007033 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006495 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004309 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005231 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003835 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003913 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007033 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006495 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004309 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005231 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003835 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003913 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006268 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004498 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003279 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005108 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003436 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003311 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003339 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003339 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003311 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007667 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004498 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007143 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005064 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006545 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004576 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003852 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003623 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006268 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003436 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003279 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005108 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003221 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003221 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007447 |
|
||
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003118 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003526 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003362 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003526 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004407 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003454 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010452 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005822 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003677 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006648 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010452 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006648 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003419 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003381 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003553 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011808 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003044 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.005439 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006454 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004122 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004382 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003610 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003592 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004385 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010643 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003204 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005637 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003414 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010643 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005637 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004385 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006655 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003233 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003156 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003884 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007447 |
|
||
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003118 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010452 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003553 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003526 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003362 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004407 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003454 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006648 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010452 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005822 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003677 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006648 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003381 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003419 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003526 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010643 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005637 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004385 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.005439 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006454 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004122 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004382 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003610 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003592 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006655 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003414 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003233 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003156 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010643 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003204 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005637 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004385 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011808 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003044 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003884 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007667 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007143 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005064 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006545 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004576 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003852 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.003036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.6359 %
|
||
|
||
||T1||/||T2|| : 11.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.696228 |
|
||
| 7 3 | 1 1 | 73 | | 0.696228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.020523 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.020523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1601 % / 0.8425 %
|
||
|
||
||T1||/||T2|| : 9.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.933561 |
|
||
| 5 1 | 2 2 | 30 | | -0.290358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028529 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1765220834 4.8034102335
|
||
2 0.3065008841 8.3403133167
|
||
3 0.5538315867 15.0705240937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.911496779868074
|
||
@@ 6 2 -108.781517979232859
|
||
@@ 6 3 -108.534187276571913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5597 %
|
||
|
||
Double Excitation Contribution : 5.4403 %
|
||
|
||
||T1||/||T2|| : 4.1691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108294 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.060911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194484
|
||
|
||
Printed all double excitations greater than 0.046649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7908 %
|
||
|
||
Double Excitation Contribution : 4.2092 %
|
||
|
||
||T1||/||T2|| : 4.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.940298 |
|
||
| 5 2 | 2 1 | 34 | | -0.242618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.048189 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195746
|
||
|
||
Printed all double excitations greater than 0.041033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3280 %
|
||
|
||
Double Excitation Contribution : 43.6720 %
|
||
|
||
||T1||/||T2|| : 1.1357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 34 | | 0.229699 |
|
||
| 6 1 | 1 1 | 1 | | 0.691622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.469833 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.173663 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.300748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.150104
|
||
|
||
Printed all double excitations greater than 0.132170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1318127202 3.5868065723
|
||
2 0.2596533458 7.0655269537
|
||
3 0.5670547048 15.4303434405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.956206143117342
|
||
@@ 6 2 -108.828365517495598
|
||
@@ 6 3 -108.520964158484546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 1.0207 %
|
||
|
||
||T1||/||T2|| : 9.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.977004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025612 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.036015 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.027596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.8446 %
|
||
|
||
||T1||/||T2|| : 10.1510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.944764 |
|
||
| 5 2 | 2 1 | 34 | | -0.263846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.019659 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.019772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 10.8994 %
|
||
|
||
||T1||/||T2|| : 2.8307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.918302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.071003 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.129971 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.067596 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.225571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.188578
|
||
|
||
|
||
Printed all double excitations greater than 0.066620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1765220834 4.8034102335
|
||
2 0.3065008841 8.3403133167
|
||
3 0.5538315867 15.0705240937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.911496779868074
|
||
@@ 7 2 -108.781517979232859
|
||
@@ 7 3 -108.534187276571913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5597 %
|
||
|
||
Double Excitation Contribution : 5.4403 %
|
||
|
||
||T1||/||T2|| : 4.1691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.962109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062563 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.060911 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194484
|
||
|
||
Printed all double excitations greater than 0.046649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7908 %
|
||
|
||
Double Excitation Contribution : 4.2092 %
|
||
|
||
||T1||/||T2|| : 4.7705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.940298 |
|
||
| 5 3 | 2 1 | 42 | | -0.242618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.043003 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.048189 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195746
|
||
|
||
Printed all double excitations greater than 0.041033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.3280 %
|
||
|
||
Double Excitation Contribution : 43.6720 %
|
||
|
||
||T1||/||T2|| : 1.1357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 42 | | 0.229699 |
|
||
| 7 1 | 1 1 | 1 | | 0.691622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.173663 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.469833 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.300748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.150104
|
||
|
||
Printed all double excitations greater than 0.132170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1318127202 3.5868065723
|
||
2 0.2596533458 7.0655269537
|
||
3 0.5670547048 15.4303434405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.956206143117356
|
||
@@ 7 2 -108.828365517495598
|
||
@@ 7 3 -108.520964158484560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 1.0207 %
|
||
|
||
||T1||/||T2|| : 9.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.977004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.036015 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025612 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.027596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198831
|
||
|
||
|
||
Printed all double excitations greater than 0.021595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.8446 %
|
||
|
||
||T1||/||T2|| : 10.1510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.944764 |
|
||
| 5 3 | 2 1 | 42 | | -0.263846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.020975 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.019659 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.019772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1960 % / 10.8994 %
|
||
|
||
||T1||/||T2|| : 2.8307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.918302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.129971 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.071003 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.067596 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.225571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.188578
|
||
|
||
|
||
Printed all double excitations greater than 0.066620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1535413248 4.1780719805
|
||
2 0.1770534654 4.8178698734
|
||
3 0.6818640867 18.5544656416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.934477538513448
|
||
@@ 8 2 -108.910965397861617
|
||
@@ 8 3 -108.406154776609242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2265 %
|
||
|
||
Double Excitation Contribution : 3.7735 %
|
||
|
||
||T1||/||T2|| : 5.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.687010 |
|
||
| 7 2 | 1 1 | 17 | | -0.687009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042340 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.196190
|
||
|
||
Printed all double excitations greater than 0.038851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4955 %
|
||
|
||
Double Excitation Contribution : 5.5045 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.681337 |
|
||
| 7 2 | 1 1 | 17 | | 0.681337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.047307 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.047307 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061671 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061671 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.047268 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.047268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
Printed all double excitations greater than 0.046923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9557 %
|
||
|
||
Double Excitation Contribution : 18.0443 %
|
||
|
||
||T1||/||T2|| : 2.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.630451 |
|
||
| 7 2 | 2 1 | 18 | | 0.630415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.152734 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.112429 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.152739 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.112425 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161776 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.181059
|
||
|
||
Printed all double excitations greater than 0.084957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0943839055 2.5683167149
|
||
2 0.1350915038 3.6760268139
|
||
3 0.6849470063 18.6383561513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.993634957820419
|
||
@@ 8 2 -108.952927359470223
|
||
@@ 8 3 -108.403071857010403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.6359 %
|
||
|
||
||T1||/||T2|| : 11.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.696227 |
|
||
| 7 2 | 1 1 | 17 | | 0.696227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004437 |
|
||
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003662 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004437 |
|
||
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003662 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.008033 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006595 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004841 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.008033 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006595 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004841 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006132 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003830 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004416 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006132 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003830 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004416 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.009341 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006753 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005356 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005546 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003666 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015982 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008520 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008091 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.009341 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006753 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005356 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005546 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003666 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015982 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008520 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008091 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006954 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010756 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003812 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003459 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006720 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.005937 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003770 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003746 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012136 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.003920 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006274 |
|
||
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003424 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004027 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003458 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003582 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005032 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003485 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010701 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005633 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004438 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003821 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006954 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003459 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.005937 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003770 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010756 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006720 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003746 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003812 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010701 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.003920 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006274 |
|
||
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003424 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003458 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004027 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003485 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003582 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005032 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005633 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004438 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012136 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003821 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005276 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005239 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003642 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012310 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006577 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005750 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007020 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003872 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003491 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005663 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005721 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003524 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004598 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.003746 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003410 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006395 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004236 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005276 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005239 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003642 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005750 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005663 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003410 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006395 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003872 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004236 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005721 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003524 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003746 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.012310 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006577 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007020 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004598 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.003404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 1.0667 %
|
||
|
||
||T1||/||T2|| : 9.1914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.696197 |
|
||
| 7 2 | 1 1 | 17 | | 0.696197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.022126 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.022126 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030388 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4712 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0225 % / 4.5062 %
|
||
|
||
||T1||/||T2|| : 4.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.674508 |
|
||
| 7 2 | 2 1 | 18 | | 0.674522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.060999 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.088749 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.060998 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.062549 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.088750 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.062548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.194393
|
||
|
||
|
||
Printed all double excitations greater than 0.047027
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0880188632871892
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1793092850053455
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1472757375766065
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1500320705500400
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1519494188537323
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1530836660443669
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1539743746706677
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1544598453312744
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1545248234996563
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1545390518467968
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1545319570939370
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1545374386868019
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1545395968887959
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1545422382480410
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1545433107726666
|
||
Iter. 15: Coupled cluster CC3 energy : -109.1545435417721848
|
||
Iter. 16: Coupled cluster CC3 energy : -109.1545436108437457
|
||
Iter. 17: Coupled cluster CC3 energy : -109.1545436066427186
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.154543606643
|
||
Final 2-norm of the CC vector function: 5.29917329D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
|
||
Total RSTAR energy: -109.0880188633
|
||
|
||
Total CC3 energy: -109.1545436066
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1689562264 4.5975327916
|
||
2 0.2426010958 6.6015116279
|
||
3 0.2952651602 8.0345737192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.985587380229319
|
||
@@ 1 2 -108.911942510829391
|
||
@@ 1 3 -108.859278446400225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8412 %
|
||
|
||
Double Excitation Contribution : 99.1588 %
|
||
|
||
||T1||/||T2|| : 0.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.018745 |
|
||
| 2 2 | 1 1 | 55 | | -0.054780 |
|
||
| 2 2 | 2 1 | 56 | | 0.022714 |
|
||
| 3 3 | 1 1 | 70 | | -0.054780 |
|
||
| 3 3 | 2 1 | 71 | | 0.022714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398059 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.220098 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398059 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.018343
|
||
|
||
Printed all double excitations greater than 0.199157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | 0.012687 |
|
||
| 2 2 | 11 1 | 65 | | 0.004034 |
|
||
| 3 3 | 5 1 | 74 | | 0.012687 |
|
||
| 3 3 | 11 1 | 80 | | 0.004034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281929 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563861 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281929 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281931 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563863 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.003770
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9211 %
|
||
|
||
Double Excitation Contribution : 98.0789 %
|
||
|
||
||T1||/||T2|| : 0.1400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.085509 |
|
||
| 2 2 | 2 1 | 56 | | 0.034906 |
|
||
| 3 3 | 1 1 | 70 | | 0.085508 |
|
||
| 3 3 | 2 1 | 71 | | -0.034906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.507049 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.507047 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.348710 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.348713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8800
|
||
|
||
Printed all single excitations greater than 0.027721
|
||
|
||
Printed all double excitations greater than 0.198070
|
||
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= 0.295265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171524 4.667408
|
||
2 0.244963 6.665793
|
||
3 0.298279 8.116578
|
||
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= 0.298279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171424 4.664687
|
||
2 0.244864 6.663080
|
||
3 0.298157 8.113255
|
||
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= 0.298157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171428 4.664806
|
||
2 0.244868 6.663190
|
||
3 0.298162 8.113388
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.856382062092948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8602 %
|
||
|
||
Double Excitation Contribution : 99.1398 %
|
||
|
||
||T1||/||T2|| : 0.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.055508 |
|
||
| 2 2 | 2 1 | 56 | | 0.022952 |
|
||
| 3 3 | 1 1 | 70 | | -0.055508 |
|
||
| 3 3 | 2 1 | 71 | | 0.022952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398232 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219909 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398232 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.018549
|
||
|
||
Printed all double excitations greater than 0.199138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0356 %
|
||
|
||
Double Excitation Contribution : 99.9644 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | 0.012701 |
|
||
| 2 2 | 11 1 | 65 | | 0.004035 |
|
||
| 3 3 | 5 1 | 74 | | 0.012701 |
|
||
| 3 3 | 11 1 | 80 | | 0.004035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281919 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563839 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281919 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281920 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563839 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.003774
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1008 %
|
||
|
||
Double Excitation Contribution : 97.8992 %
|
||
|
||
||T1||/||T2|| : 0.1465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.089840 |
|
||
| 2 2 | 2 1 | 56 | | 0.036113 |
|
||
| 3 3 | 1 1 | 70 | | 0.089840 |
|
||
| 3 3 | 2 1 | 71 | | -0.036113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.513781 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.513781 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.337434 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.337433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8800
|
||
|
||
Printed all single excitations greater than 0.028989
|
||
|
||
Printed all double excitations greater than 0.197888
|
||
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= 0.244868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173314 4.716101
|
||
2 0.246598 6.710281
|
||
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= 0.246598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173254 4.714472
|
||
2 0.246543 6.708782
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.908000389527245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8749 %
|
||
|
||
Double Excitation Contribution : 99.1251 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.056057 |
|
||
| 2 2 | 2 1 | 56 | | 0.023140 |
|
||
| 3 3 | 1 1 | 70 | | -0.056057 |
|
||
| 3 3 | 2 1 | 71 | | 0.023140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398347 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219782 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398347 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.018707
|
||
|
||
Printed all double excitations greater than 0.199123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0357 %
|
||
|
||
Double Excitation Contribution : 99.9643 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 5 1 | 59 | | 0.012711 |
|
||
| 2 2 | 11 1 | 65 | | 0.004036 |
|
||
| 3 3 | 5 1 | 74 | | 0.012711 |
|
||
| 3 3 | 11 1 | 80 | | 0.004036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.281911 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.563823 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.281911 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.281912 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.563823 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.281912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.003777
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175715 4.781456
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175634 4.779255
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.978909217043096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8933 %
|
||
|
||
Double Excitation Contribution : 99.1067 %
|
||
|
||
||T1||/||T2|| : 0.0949
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.056730 |
|
||
| 2 2 | 2 1 | 56 | | 0.023370 |
|
||
| 3 3 | 1 1 | 70 | | -0.056730 |
|
||
| 3 3 | 2 1 | 71 | | 0.023370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.398546 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.219586 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.398546 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.713253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
Printed all single excitations greater than 0.018903
|
||
|
||
Printed all double excitations greater than 0.199105
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3235470261 8.8041624368
|
||
2 0.3382827941 9.2051430816
|
||
3 0.4851569539 13.2017922741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.830996580558732
|
||
@@ 1 2 -108.816260812551704
|
||
@@ 1 3 -108.669386652766690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5732 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8552 % / 88.5716 %
|
||
|
||
||T1||/||T2|| : 0.2429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.222311 |
|
||
| 5 5 | 2 1 | 86 | | 0.055142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.210063 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.616757 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.616757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
|
||
Printed all single excitations greater than 0.047215
|
||
|
||
|
||
Printed all double excitations greater than 0.194347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1838 %
|
||
|
||
Double Excitation Contribution (+/-): 61.8251 % / 36.9911 %
|
||
|
||
||T1||/||T2|| : 0.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.043679 |
|
||
| 1 1 | 2 2 | 29 | | 0.027039 |
|
||
| 1 1 | 6 2 | 33 | | 0.022189 |
|
||
| 2 2 | 1 1 | 55 | | 0.034867 |
|
||
| 3 3 | 1 1 | 70 | | 0.034867 |
|
||
| 5 5 | 1 1 | 85 | | 0.066478 |
|
||
| 5 5 | 2 1 | 86 | | -0.023980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267148 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.333179 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267148 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.333179 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.669637 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.232042 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.232042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.021760
|
||
|
||
|
||
Printed all double excitations greater than 0.198813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1736 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0444 % / 2.7820 %
|
||
|
||
||T1||/||T2|| : 5.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.929712 |
|
||
| 5 5 | 1 1 | 85 | | -0.199423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069832 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069832 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.067238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
|
||
Printed all double excitations greater than 0.039122
|
||
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= 0.485157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325122 8.847013
|
||
2 0.340067 9.253698
|
||
3 0.486246 13.231435
|
||
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= 0.486246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325071 8.845629
|
||
2 0.340007 9.252073
|
||
3 0.486217 13.230634
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.668326732592732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5757 %
|
||
|
||
Double Excitation Contribution (+/-): 5.4970 % / 88.9272 %
|
||
|
||
||T1||/||T2|| : 0.2430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.222121 |
|
||
| 5 5 | 2 1 | 86 | | 0.055060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.203511 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.618514 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.618514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
|
||
Printed all single excitations greater than 0.047226
|
||
|
||
|
||
Printed all double excitations greater than 0.194344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 62.2150 % / 36.5841 %
|
||
|
||
||T1||/||T2|| : 0.1103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.043957 |
|
||
| 1 1 | 2 2 | 29 | | 0.027383 |
|
||
| 1 1 | 6 2 | 33 | | 0.022155 |
|
||
| 2 2 | 1 1 | 55 | | 0.032718 |
|
||
| 3 3 | 1 1 | 70 | | 0.032718 |
|
||
| 5 5 | 1 1 | 85 | | 0.069433 |
|
||
| 5 5 | 2 1 | 86 | | -0.024703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.267846 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.334228 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267846 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.334228 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.671895 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.226453 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.226453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.021917
|
||
|
||
|
||
Printed all double excitations greater than 0.198795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2144 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0261 % / 2.7595 %
|
||
|
||
||T1||/||T2|| : 5.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.928720 |
|
||
| 5 5 | 1 1 | 85 | | -0.202701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.069351 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.069351 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.066873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.196178
|
||
|
||
|
||
Printed all double excitations greater than 0.038913
|
||
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= 0.340007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331710 9.026276
|
||
2 0.347537 9.456964
|
||
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= 0.347537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331391 9.017604
|
||
2 0.347173 9.447051
|
||
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= 0.347173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331406 9.018010
|
||
2 0.347190 9.447525
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.807353454610578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5873 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2680 % / 90.1447 %
|
||
|
||
||T1||/||T2|| : 0.2433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.221457 |
|
||
| 5 5 | 2 1 | 86 | | 0.054850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624428 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9121
|
||
|
||
|
||
Printed all single excitations greater than 0.047275
|
||
|
||
|
||
Printed all double excitations greater than 0.194332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2995 %
|
||
|
||
Double Excitation Contribution (+/-): 63.5488 % / 35.1518 %
|
||
|
||
||T1||/||T2|| : 0.1147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.045201 |
|
||
| 1 1 | 2 2 | 29 | | 0.028698 |
|
||
| 2 2 | 1 1 | 55 | | 0.024486 |
|
||
| 3 3 | 1 1 | 70 | | 0.024486 |
|
||
| 5 5 | 1 1 | 85 | | 0.080496 |
|
||
| 5 5 | 2 1 | 86 | | -0.027428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.269998 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.337619 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.269998 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.337619 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.679748 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.206003 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.206003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.022799
|
||
|
||
|
||
Printed all double excitations greater than 0.198696
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332076 9.036244
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.332049 9.035510
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.822494704814545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1532 % / 90.2557 %
|
||
|
||
||T1||/||T2|| : 0.2434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.221460 |
|
||
| 5 5 | 2 1 | 86 | | 0.054844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.624962 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.624963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9128
|
||
|
||
|
||
Printed all single excitations greater than 0.047291
|
||
|
||
|
||
Printed all double excitations greater than 0.194328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525472316 6.8721597508
|
||
2 0.3462668160 9.4223993703
|
||
3 0.3966113729 10.7923444495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.901996375022179
|
||
@@ 2 2 -108.808276790608090
|
||
@@ 2 3 -108.757932233761466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4487 %
|
||
|
||
Double Excitation Contribution : 93.5513 %
|
||
|
||
||T1||/||T2|| : 0.2625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.074298 |
|
||
| 6 5 | 1 1 | 66 | | 0.233879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.225971 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709890 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.567544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.050789
|
||
|
||
Printed all double excitations greater than 0.193444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0319 %
|
||
|
||
Double Excitation Contribution : 98.9681 %
|
||
|
||
||T1||/||T2|| : 0.1021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.027194 |
|
||
| 2 1 | 1 2 | 16 | | 0.041742 |
|
||
| 2 1 | 2 2 | 17 | | -0.020830 |
|
||
| 6 5 | 1 1 | 66 | | -0.082183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.430514 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822733 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.224289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.020317
|
||
|
||
Printed all double excitations greater than 0.198965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0602 %
|
||
|
||
Double Excitation Contribution : 92.9398 %
|
||
|
||
||T1||/||T2|| : 0.2756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.070356 |
|
||
| 6 5 | 1 1 | 66 | | 0.245247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.704827 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.530849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9185
|
||
|
||
Printed all single excitations greater than 0.053142
|
||
|
||
Printed all double excitations greater than 0.192811
|
||
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= 0.396611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256053 6.967546
|
||
2 0.349679 9.515247
|
||
3 0.399056 10.858873
|
||
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= 0.399056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255925 6.964080
|
||
2 0.349555 9.511889
|
||
3 0.398969 10.856488
|
||
|
||
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.755574984057333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6685 %
|
||
|
||
Double Excitation Contribution : 93.3315 %
|
||
|
||
||T1||/||T2|| : 0.2673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.075933 |
|
||
| 6 5 | 1 1 | 66 | | 0.237853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224969 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709517 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.051647
|
||
|
||
Printed all double excitations greater than 0.193216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0919 %
|
||
|
||
Double Excitation Contribution : 98.9081 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.028322 |
|
||
| 2 1 | 1 2 | 16 | | 0.042533 |
|
||
| 2 1 | 2 2 | 17 | | -0.020974 |
|
||
| 6 5 | 1 1 | 66 | | -0.084895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.427925 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.822924 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.226187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.020899
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3852 %
|
||
|
||
Double Excitation Contribution : 92.6148 %
|
||
|
||
||T1||/||T2|| : 0.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.071295 |
|
||
| 6 5 | 1 1 | 66 | | 0.251275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.703251 |
|
||
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.529499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9182
|
||
|
||
Printed all single excitations greater than 0.054352
|
||
|
||
Printed all double excitations greater than 0.192473
|
||
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= 0.349555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258431 7.032262
|
||
2 0.352006 9.578569
|
||
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= 0.352006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258310 7.028965
|
||
2 0.351888 9.575349
|
||
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= 0.351888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258316 7.029134
|
||
2 0.351893 9.575504
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.802650299703743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8227 %
|
||
|
||
Double Excitation Contribution : 93.1773 %
|
||
|
||
||T1||/||T2|| : 0.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.077053 |
|
||
| 6 5 | 1 1 | 66 | | 0.240600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.224282 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.709275 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.052241
|
||
|
||
Printed all double excitations greater than 0.193057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1347 %
|
||
|
||
Double Excitation Contribution : 98.8653 %
|
||
|
||
||T1||/||T2|| : 0.1071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.029145 |
|
||
| 2 1 | 1 2 | 16 | | 0.043043 |
|
||
| 6 5 | 1 1 | 66 | | -0.086783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.426157 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.823026 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.227523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.021305
|
||
|
||
Printed all double excitations greater than 0.198862
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262737 7.149425
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262539 7.144056
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262549 7.144310
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.891995027990063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1006 %
|
||
|
||
Double Excitation Contribution : 92.8994 %
|
||
|
||
||T1||/||T2|| : 0.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.078962 |
|
||
| 6 5 | 1 1 | 66 | | 0.245492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.223113 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.708863 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.564536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.053294
|
||
|
||
Printed all double excitations greater than 0.192769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2158384047 5.8732617572
|
||
2 0.2657818791 7.2322928277
|
||
3 0.3278744803 8.9219184549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.938705201956992
|
||
@@ 2 2 -108.888761727560819
|
||
@@ 2 3 -108.826669126387017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2548 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0508 % / 93.6944 %
|
||
|
||
||T1||/||T2|| : 0.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.105940 |
|
||
| 2 1 | 2 2 | 17 | | 0.045527 |
|
||
| 2 1 | 3 2 | 18 | | 0.038337 |
|
||
| 6 5 | 1 1 | 66 | | -0.080996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635873 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.662362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
|
||
Printed all single excitations greater than 0.030032
|
||
|
||
|
||
Printed all double excitations greater than 0.197732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0846 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7986 % / 53.1168 %
|
||
|
||
||T1||/||T2|| : 0.3880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.353551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.568278 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.578437 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204396 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.352008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.072345
|
||
|
||
|
||
Printed all double excitations greater than 0.186457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8223 % / 96.7395 %
|
||
|
||
||T1||/||T2|| : 0.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.062341 |
|
||
| 2 1 | 1 2 | 16 | | 0.074988 |
|
||
| 6 5 | 1 1 | 66 | | -0.109858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.409697 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.809070 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.254688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.031229
|
||
|
||
|
||
Printed all double excitations greater than 0.197547
|
||
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= 0.327874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219343 5.968632
|
||
2 0.269830 7.342455
|
||
3 0.331364 9.016865
|
||
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= 0.331364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219171 5.963946
|
||
2 0.269635 7.337151
|
||
3 0.331193 9.012207
|
||
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= 0.331193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219179 5.964176
|
||
2 0.269644 7.337383
|
||
3 0.331201 9.012424
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.823343094144221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2277 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0735 % / 93.6988 %
|
||
|
||
||T1||/||T2|| : 0.1509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.107817 |
|
||
| 2 1 | 2 2 | 17 | | 0.045697 |
|
||
| 2 1 | 3 2 | 18 | | 0.038582 |
|
||
| 6 5 | 1 1 | 66 | | -0.076339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.635948 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9293
|
||
|
||
|
||
Printed all single excitations greater than 0.029851
|
||
|
||
|
||
Printed all double excitations greater than 0.197760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6343 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5304 % / 52.8352 %
|
||
|
||
||T1||/||T2|| : 0.3973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.360851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.566008 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576753 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205201 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.350483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.073849
|
||
|
||
|
||
Printed all double excitations greater than 0.185866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8830 % / 96.3181 %
|
||
|
||
||T1||/||T2|| : 0.1697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.064760 |
|
||
| 2 1 | 1 2 | 16 | | 0.076597 |
|
||
| 6 5 | 1 1 | 66 | | -0.122676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.408987 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.807579 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.252230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.033460
|
||
|
||
|
||
Printed all double excitations greater than 0.197181
|
||
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= 0.269644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222120 6.044179
|
||
2 0.273020 7.429264
|
||
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= 0.273020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221963 6.039908
|
||
2 0.272845 7.424500
|
||
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= 0.272845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221971 6.040129
|
||
2 0.272853 7.424721
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.881690140364910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2098 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0904 % / 93.6998 %
|
||
|
||
||T1||/||T2|| : 0.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.109347 |
|
||
| 2 1 | 2 2 | 17 | | 0.045853 |
|
||
| 2 1 | 3 2 | 18 | | 0.038790 |
|
||
| 6 5 | 1 1 | 66 | | -0.072555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636019 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
|
||
Printed all single excitations greater than 0.029731
|
||
|
||
|
||
Printed all double excitations greater than 0.197778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1197 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2908 % / 52.5895 %
|
||
|
||
||T1||/||T2|| : 0.4055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.367181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.563965 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575287 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205755 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.349186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.075152
|
||
|
||
|
||
Printed all double excitations greater than 0.185343
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224282 6.103019
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224179 6.100222
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224184 6.100346
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.930360024930010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1001 % / 93.7011 %
|
||
|
||
||T1||/||T2|| : 0.1499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.110529 |
|
||
| 2 1 | 2 2 | 17 | | 0.045980 |
|
||
| 2 1 | 3 2 | 18 | | 0.038952 |
|
||
| 6 5 | 1 1 | 66 | | -0.069661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.636050 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.029657
|
||
|
||
|
||
Printed all double excitations greater than 0.197789
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525472316 6.8721597508
|
||
2 0.3462668160 9.4223993703
|
||
3 0.3966113729 10.7923444495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.901996375022179
|
||
@@ 3 2 -108.808276790608090
|
||
@@ 3 3 -108.757932233761466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4487 %
|
||
|
||
Double Excitation Contribution : 93.5513 %
|
||
|
||
||T1||/||T2|| : 0.2625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.074298 |
|
||
| 7 5 | 1 1 | 66 | | 0.233879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709890 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.225971 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.567544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.050789
|
||
|
||
Printed all double excitations greater than 0.193444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0319 %
|
||
|
||
Double Excitation Contribution : 98.9681 %
|
||
|
||
||T1||/||T2|| : 0.1021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.027194 |
|
||
| 3 1 | 1 2 | 16 | | 0.041742 |
|
||
| 3 1 | 2 2 | 17 | | -0.020830 |
|
||
| 7 5 | 1 1 | 66 | | -0.082183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.430514 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.224289 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.020317
|
||
|
||
Printed all double excitations greater than 0.198965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0602 %
|
||
|
||
Double Excitation Contribution : 92.9398 %
|
||
|
||
||T1||/||T2|| : 0.2756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.070356 |
|
||
| 7 5 | 1 1 | 66 | | 0.245247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.704827 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.530849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9185
|
||
|
||
Printed all single excitations greater than 0.053142
|
||
|
||
Printed all double excitations greater than 0.192811
|
||
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= 0.396611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.256053 6.967546
|
||
2 0.349679 9.515247
|
||
3 0.399056 10.858873
|
||
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= 0.399056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255925 6.964080
|
||
2 0.349555 9.511889
|
||
3 0.398969 10.856488
|
||
|
||
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.755574984057318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6685 %
|
||
|
||
Double Excitation Contribution : 93.3315 %
|
||
|
||
||T1||/||T2|| : 0.2673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.075933 |
|
||
| 7 5 | 1 1 | 66 | | 0.237853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709517 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224969 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.051647
|
||
|
||
Printed all double excitations greater than 0.193216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0919 %
|
||
|
||
Double Excitation Contribution : 98.9081 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.028322 |
|
||
| 3 1 | 1 2 | 16 | | 0.042533 |
|
||
| 3 1 | 2 2 | 17 | | -0.020974 |
|
||
| 7 5 | 1 1 | 66 | | -0.084895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.427925 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.226187 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.822924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.020899
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3852 %
|
||
|
||
Double Excitation Contribution : 92.6148 %
|
||
|
||
||T1||/||T2|| : 0.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.071295 |
|
||
| 7 5 | 1 1 | 66 | | 0.251275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.703251 |
|
||
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.529499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9182
|
||
|
||
Printed all single excitations greater than 0.054352
|
||
|
||
Printed all double excitations greater than 0.192473
|
||
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= 0.349555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258431 7.032262
|
||
2 0.352006 9.578569
|
||
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= 0.352006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258310 7.028965
|
||
2 0.351888 9.575349
|
||
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= 0.351888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258316 7.029134
|
||
2 0.351893 9.575504
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.802650299703728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8227 %
|
||
|
||
Double Excitation Contribution : 93.1773 %
|
||
|
||
||T1||/||T2|| : 0.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.077053 |
|
||
| 7 5 | 1 1 | 66 | | 0.240600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.709275 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.224282 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.052241
|
||
|
||
Printed all double excitations greater than 0.193057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1347 %
|
||
|
||
Double Excitation Contribution : 98.8653 %
|
||
|
||
||T1||/||T2|| : 0.1071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.029145 |
|
||
| 3 1 | 1 2 | 16 | | 0.043043 |
|
||
| 7 5 | 1 1 | 66 | | -0.086783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.426157 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.227523 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.823026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.021305
|
||
|
||
Printed all double excitations greater than 0.198862
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262737 7.149425
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262539 7.144056
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262549 7.144310
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.891995027990063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1006 %
|
||
|
||
Double Excitation Contribution : 92.8994 %
|
||
|
||
||T1||/||T2|| : 0.2765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.078962 |
|
||
| 7 5 | 1 1 | 66 | | 0.245492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.708863 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.223113 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.564536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.053294
|
||
|
||
Printed all double excitations greater than 0.192769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2158384047 5.8732617572
|
||
2 0.2657818791 7.2322928277
|
||
3 0.3278744803 8.9219184549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.938705201956992
|
||
@@ 3 2 -108.888761727560819
|
||
@@ 3 3 -108.826669126387017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2548 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0508 % / 93.6944 %
|
||
|
||
||T1||/||T2|| : 0.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.105940 |
|
||
| 3 1 | 2 2 | 17 | | 0.045527 |
|
||
| 3 1 | 3 2 | 18 | | 0.038337 |
|
||
| 7 5 | 1 1 | 66 | | -0.080996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635873 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.662362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
|
||
Printed all single excitations greater than 0.030032
|
||
|
||
|
||
Printed all double excitations greater than 0.197732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0846 %
|
||
|
||
Double Excitation Contribution (+/-): 33.7986 % / 53.1168 %
|
||
|
||
||T1||/||T2|| : 0.3880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.353551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204396 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.578437 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568278 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.352008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.072345
|
||
|
||
|
||
Printed all double excitations greater than 0.186457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8223 % / 96.7395 %
|
||
|
||
||T1||/||T2|| : 0.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.062341 |
|
||
| 3 1 | 1 2 | 16 | | 0.074988 |
|
||
| 7 5 | 1 1 | 66 | | -0.109858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.409697 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.254688 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.809070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.031229
|
||
|
||
|
||
Printed all double excitations greater than 0.197547
|
||
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= 0.327874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219343 5.968632
|
||
2 0.269830 7.342455
|
||
3 0.331364 9.016865
|
||
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= 0.331364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219171 5.963946
|
||
2 0.269635 7.337151
|
||
3 0.331193 9.012207
|
||
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= 0.331193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219179 5.964176
|
||
2 0.269644 7.337383
|
||
3 0.331201 9.012424
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.823343094144221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2277 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0735 % / 93.6988 %
|
||
|
||
||T1||/||T2|| : 0.1509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.107817 |
|
||
| 3 1 | 2 2 | 17 | | 0.045697 |
|
||
| 3 1 | 3 2 | 18 | | 0.038582 |
|
||
| 7 5 | 1 1 | 66 | | -0.076339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.635948 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9293
|
||
|
||
|
||
Printed all single excitations greater than 0.029851
|
||
|
||
|
||
Printed all double excitations greater than 0.197760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6343 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5304 % / 52.8352 %
|
||
|
||
||T1||/||T2|| : 0.3973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.360851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205201 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576753 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.566008 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.350483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.073849
|
||
|
||
|
||
Printed all double excitations greater than 0.185866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8830 % / 96.3181 %
|
||
|
||
||T1||/||T2|| : 0.1697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.064760 |
|
||
| 3 1 | 1 2 | 16 | | 0.076597 |
|
||
| 7 5 | 1 1 | 66 | | -0.122676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.408987 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.252230 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.807579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.033460
|
||
|
||
|
||
Printed all double excitations greater than 0.197181
|
||
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= 0.269644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222120 6.044179
|
||
2 0.273020 7.429264
|
||
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= 0.273020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221963 6.039908
|
||
2 0.272845 7.424500
|
||
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= 0.272845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221971 6.040129
|
||
2 0.272853 7.424721
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.881690140364924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2098 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0904 % / 93.6998 %
|
||
|
||
||T1||/||T2|| : 0.1503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.109347 |
|
||
| 3 1 | 2 2 | 17 | | 0.045853 |
|
||
| 3 1 | 3 2 | 18 | | 0.038790 |
|
||
| 7 5 | 1 1 | 66 | | -0.072555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636019 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9290
|
||
|
||
|
||
Printed all single excitations greater than 0.029731
|
||
|
||
|
||
Printed all double excitations greater than 0.197778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1197 %
|
||
|
||
Double Excitation Contribution (+/-): 33.2908 % / 52.5895 %
|
||
|
||
||T1||/||T2|| : 0.4055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.367181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205755 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575287 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.563965 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.349186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.075152
|
||
|
||
|
||
Printed all double excitations greater than 0.185343
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224282 6.103019
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224179 6.100222
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224184 6.100346
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.930360024930010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1001 % / 93.7011 %
|
||
|
||
||T1||/||T2|| : 0.1499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.110529 |
|
||
| 3 1 | 2 2 | 17 | | 0.045980 |
|
||
| 3 1 | 3 2 | 18 | | 0.038952 |
|
||
| 7 5 | 1 1 | 66 | | -0.069661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.636050 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.029657
|
||
|
||
|
||
Printed all double excitations greater than 0.197789
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2421584215 6.5894658482
|
||
2 0.2946961195 8.0190893326
|
||
3 0.3069391521 8.3522391973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.912385185102096
|
||
@@ 4 2 -108.859847487153004
|
||
@@ 4 3 -108.847604454527442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011048 |
|
||
| 2 3 | 11 1 | 42 | | 0.003513 |
|
||
| 3 2 | 5 1 | 21 | | -0.011048 |
|
||
| 3 2 | 11 1 | 27 | | -0.003513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491118 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491118 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491118 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.003283
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0240 %
|
||
|
||
Double Excitation Contribution : 98.9760 %
|
||
|
||
||T1||/||T2|| : 0.1017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.062366 |
|
||
| 2 3 | 2 1 | 33 | | -0.025543 |
|
||
| 2 3 | 3 1 | 34 | | -0.020285 |
|
||
| 3 2 | 1 1 | 17 | | 0.062366 |
|
||
| 3 2 | 2 1 | 18 | | -0.025543 |
|
||
| 3 2 | 3 1 | 19 | | -0.020285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.288447 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.630814 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.630814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.020239
|
||
|
||
Printed all double excitations greater than 0.198973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9736 %
|
||
|
||
Double Excitation Contribution : 99.0264 %
|
||
|
||
||T1||/||T2|| : 0.0992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.062768 |
|
||
| 2 3 | 2 1 | 33 | | -0.023206 |
|
||
| 3 2 | 1 1 | 17 | | 0.062768 |
|
||
| 3 2 | 2 1 | 18 | | -0.023206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.658426 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.658426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.019734
|
||
|
||
Printed all double excitations greater than 0.199024
|
||
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= 0.306939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244576 6.655254
|
||
2 0.297787 8.103205
|
||
3 0.309551 8.423314
|
||
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= 0.309551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244488 6.652869
|
||
2 0.297680 8.100285
|
||
3 0.309456 8.420738
|
||
|
||
Converged root to diff. 0.000095 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.845087181579117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0270 %
|
||
|
||
Double Excitation Contribution : 99.9730 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011061 |
|
||
| 2 3 | 11 1 | 42 | | 0.003514 |
|
||
| 3 2 | 5 1 | 21 | | -0.011061 |
|
||
| 3 2 | 11 1 | 27 | | -0.003514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491102 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491102 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491102 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003287
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1232 %
|
||
|
||
Double Excitation Contribution : 98.8768 %
|
||
|
||
||T1||/||T2|| : 0.1066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.065639 |
|
||
| 2 3 | 2 1 | 33 | | -0.026452 |
|
||
| 3 2 | 1 1 | 17 | | 0.065639 |
|
||
| 3 2 | 2 1 | 18 | | -0.026452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284908 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.628290 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.628290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.021196
|
||
|
||
Printed all double excitations greater than 0.198874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9645 %
|
||
|
||
Double Excitation Contribution : 99.0355 %
|
||
|
||
||T1||/||T2|| : 0.0987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.062594 |
|
||
| 2 3 | 2 1 | 33 | | -0.022918 |
|
||
| 3 2 | 1 1 | 17 | | 0.062594 |
|
||
| 3 2 | 2 1 | 18 | | -0.022918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.655793 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.655793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.019642
|
||
|
||
Printed all double excitations greater than 0.199033
|
||
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= 0.297680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244884 6.663628
|
||
2 0.298176 8.113779
|
||
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= 0.298176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244867 6.663179
|
||
2 0.298155 8.113218
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.856388327051235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0270 %
|
||
|
||
Double Excitation Contribution : 99.9730 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011059 |
|
||
| 2 3 | 11 1 | 42 | | 0.003514 |
|
||
| 3 2 | 5 1 | 21 | | -0.011059 |
|
||
| 3 2 | 11 1 | 27 | | -0.003514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491100 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491100 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491100 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003286
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1398 %
|
||
|
||
Double Excitation Contribution : 98.8602 %
|
||
|
||
||T1||/||T2|| : 0.1074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.066168 |
|
||
| 2 3 | 2 1 | 33 | | -0.026603 |
|
||
| 3 2 | 1 1 | 17 | | 0.066168 |
|
||
| 3 2 | 2 1 | 18 | | -0.026603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.284445 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.627771 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.627771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9377
|
||
|
||
Printed all single excitations greater than 0.021352
|
||
|
||
Printed all double excitations greater than 0.198857
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246599 6.710290
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.246599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.246543 6.708783
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.908000377860148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 36 | | 0.011071 |
|
||
| 2 3 | 11 1 | 42 | | 0.003515 |
|
||
| 3 2 | 5 1 | 21 | | -0.011071 |
|
||
| 3 2 | 11 1 | 27 | | -0.003515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491088 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491088 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491088 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.003290
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.390776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1719423680 4.6787898380
|
||
2 0.2238412982 6.0910315672
|
||
3 0.3238991714 8.8137447995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.982601238628860
|
||
@@ 4 2 -108.930702308450293
|
||
@@ 4 3 -108.830644435197243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2558 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.6799 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.031152 |
|
||
| 2 3 | 5 1 | 36 | | 0.010786 |
|
||
| 3 2 | 1 1 | 17 | | -0.031152 |
|
||
| 3 2 | 5 1 | 21 | | 0.010786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.480997 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488118 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.488118 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.480997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.010116
|
||
|
||
|
||
Printed all double excitations greater than 0.199744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2077 % / 99.0345 %
|
||
|
||
||T1||/||T2|| : 0.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.057326 |
|
||
| 3 2 | 1 1 | 17 | | -0.057326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.460393 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.502064 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.502064 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.460393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.017411
|
||
|
||
|
||
Printed all double excitations greater than 0.199241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6111 % / 86.1889 %
|
||
|
||
||T1||/||T2|| : 0.1818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.110707 |
|
||
| 2 3 | 2 1 | 33 | | 0.047706 |
|
||
| 3 2 | 1 1 | 17 | | 0.110707 |
|
||
| 3 2 | 2 1 | 18 | | -0.047706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.391216 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.424290 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204825 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.346659 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204825 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.346659 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.424289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9308
|
||
|
||
|
||
Printed all single excitations greater than 0.035777
|
||
|
||
|
||
Printed all double excitations greater than 0.196774
|
||
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= 0.323899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174450 4.747037
|
||
2 0.226737 6.169828
|
||
3 0.326825 8.893362
|
||
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= 0.326825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174343 4.744111
|
||
2 0.226615 6.166513
|
||
3 0.326702 8.890011
|
||
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= 0.326702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174347 4.744234
|
||
2 0.226620 6.166654
|
||
3 0.326707 8.890141
|
||
|
||
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 -108.827836917171098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0642 % / 99.6813 %
|
||
|
||
||T1||/||T2|| : 0.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.031043 |
|
||
| 2 3 | 5 1 | 36 | | 0.010794 |
|
||
| 3 2 | 1 1 | 17 | | -0.031043 |
|
||
| 3 2 | 5 1 | 21 | | 0.010794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481124 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487980 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487980 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010091
|
||
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2027 % / 99.0400 %
|
||
|
||
||T1||/||T2|| : 0.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.057270 |
|
||
| 3 2 | 1 1 | 17 | | -0.057270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.461724 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.501121 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.501121 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.461724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.017404
|
||
|
||
|
||
Printed all double excitations greater than 0.199241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4163 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6167 % / 85.9670 %
|
||
|
||
||T1||/||T2|| : 0.1881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.114924 |
|
||
| 2 3 | 2 1 | 33 | | 0.048578 |
|
||
| 3 2 | 1 1 | 17 | | 0.114924 |
|
||
| 3 2 | 2 1 | 18 | | -0.048578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.384746 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.423287 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.204787 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.349828 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.204787 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.349827 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.423286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
|
||
Printed all single excitations greater than 0.036967
|
||
|
||
|
||
Printed all double excitations greater than 0.196554
|
||
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= 0.226620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177866 4.839985
|
||
2 0.230652 6.276367
|
||
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= 0.230652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177729 4.836249
|
||
2 0.230496 6.272116
|
||
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= 0.230496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177734 4.836394
|
||
2 0.230502 6.272279
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.924041571567713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0639 % / 99.6827 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.030930 |
|
||
| 2 3 | 5 1 | 36 | | 0.010815 |
|
||
| 3 2 | 1 1 | 17 | | -0.030930 |
|
||
| 3 2 | 5 1 | 21 | | 0.010815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481402 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487691 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487691 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010067
|
||
|
||
|
||
Printed all double excitations greater than 0.199746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1962 % / 99.0465 %
|
||
|
||
||T1||/||T2|| : 0.0874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.057227 |
|
||
| 3 2 | 1 1 | 17 | | -0.057227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.463582 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.499769 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.499769 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.017405
|
||
|
||
|
||
Printed all double excitations greater than 0.199241
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179489 4.884143
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.179489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179431 4.882577
|
||
|
||
Converged root to diff. 0.000058 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.975112195739214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0639 % / 99.6832 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.030886 |
|
||
| 2 3 | 5 1 | 36 | | 0.010825 |
|
||
| 3 2 | 1 1 | 17 | | -0.030886 |
|
||
| 3 2 | 5 1 | 21 | | 0.010825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.481463 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487621 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487621 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.481463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.010058
|
||
|
||
|
||
Printed all double excitations greater than 0.199747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0890125258 2.4221540386
|
||
2 0.1119089314 3.0451969295
|
||
3 0.3819303120 10.3928524620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.065531080858037
|
||
@@ 5 2 -109.042634675220356
|
||
@@ 5 3 -108.772613294614658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6414 %
|
||
|
||
Double Excitation Contribution : 3.3586 %
|
||
|
||
||T1||/||T2|| : 5.3642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.240096 |
|
||
| 6 2 | 1 1 | 57 | | -0.662987 |
|
||
| 7 3 | 1 1 | 73 | | -0.662987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060556 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.196613
|
||
|
||
Printed all double excitations greater than 0.036653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4224 %
|
||
|
||
Double Excitation Contribution : 3.5776 %
|
||
|
||
||T1||/||T2|| : 5.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.692408 |
|
||
| 7 3 | 1 1 | 73 | | 0.692408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072562 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5669 %
|
||
|
||
Double Excitation Contribution : 7.4331 %
|
||
|
||
||T1||/||T2|| : 3.5289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.910473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097571 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061645 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.055380 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.060422 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.055380 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.060422 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.067717 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.067717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.192423
|
||
|
||
Printed all double excitations greater than 0.054527
|
||
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= 0.381930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126532 3.443104
|
||
2 0.135914 3.698414
|
||
3 0.398528 10.844498
|
||
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= 0.398528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125105 3.404277
|
||
2 0.131661 3.582678
|
||
3 0.396799 10.797439
|
||
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= 0.396799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125254 3.408330
|
||
2 0.132115 3.595036
|
||
3 0.396982 10.802439
|
||
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= 0.396982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125238 3.407911
|
||
2 0.132071 3.593848
|
||
3 0.396965 10.801972
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.757578411741534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2823 %
|
||
|
||
Double Excitation Contribution : 3.7177 %
|
||
|
||
||T1||/||T2|| : 5.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.691632 |
|
||
| 7 3 | 1 1 | 73 | | 0.691632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.072231 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.072231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5978 %
|
||
|
||
Double Excitation Contribution : 3.4022 %
|
||
|
||
||T1||/||T2|| : 5.3285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.314674 |
|
||
| 6 2 | 1 1 | 57 | | -0.645283 |
|
||
| 7 3 | 1 1 | 73 | | -0.645283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061075 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.196568
|
||
|
||
Printed all double excitations greater than 0.036890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5143 %
|
||
|
||
Double Excitation Contribution : 7.4857 %
|
||
|
||
||T1||/||T2|| : 3.5155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.892104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.098484 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.061861 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.062329 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.062329 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.070127 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.070127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9094
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054720
|
||
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= 0.132071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143613 3.907918
|
||
2 0.181413 4.936506
|
||
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= 0.181413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140773 3.830627
|
||
2 0.174535 4.749341
|
||
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= 0.174535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141182 3.841764
|
||
2 0.175541 4.776716
|
||
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= 0.175541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141125 3.840206
|
||
2 0.175393 4.772697
|
||
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= 0.175393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141133 3.840435
|
||
2 0.175412 4.773207
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.979131483817042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0860 %
|
||
|
||
Double Excitation Contribution : 3.9140 %
|
||
|
||
||T1||/||T2|| : 4.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.690553 |
|
||
| 7 3 | 1 1 | 73 | | 0.690553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071595 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196047
|
||
|
||
Printed all double excitations greater than 0.039568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3912 %
|
||
|
||
Double Excitation Contribution : 3.6088 %
|
||
|
||
||T1||/||T2|| : 5.1681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.408026 |
|
||
| 6 2 | 1 1 | 57 | | -0.615741 |
|
||
| 7 3 | 1 1 | 73 | | -0.615741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060353 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037994
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143108 3.894170
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142998 3.891178
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143004 3.891341
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.011539468411357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0617 %
|
||
|
||
Double Excitation Contribution : 3.9383 %
|
||
|
||
||T1||/||T2|| : 4.9388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.690418 |
|
||
| 7 3 | 1 1 | 73 | | 0.690418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.071503 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.071503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196022
|
||
|
||
Printed all double excitations greater than 0.039690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0276841425 0.7533238369
|
||
2 0.0782318110 2.1287958668
|
||
3 0.2441926199 6.6448192009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.126859464185841
|
||
@@ 5 2 -109.076311795635760
|
||
@@ 5 3 -108.910350986759042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1522 % / 0.5081 %
|
||
|
||
||T1||/||T2|| : 12.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.693042 |
|
||
| 7 3 | 1 1 | 73 | | 0.693042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004216 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004216 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006988 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006604 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004087 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005352 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003858 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003862 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006988 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006604 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004087 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005352 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003858 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003862 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010999 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004203 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009376 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003955 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005315 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003724 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003492 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003428 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003565 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003565 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009376 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003955 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006820 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005067 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004441 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004182 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010999 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004203 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003428 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005315 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003724 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003492 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007894 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003847 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003505 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003847 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004550 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003519 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011562 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011562 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003650 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003908 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003444 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004072 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003420 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014465 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006519 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003936 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003686 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011684 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003283 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005913 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003663 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011684 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005913 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006993 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003319 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004165 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007894 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011562 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004072 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003420 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003847 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003505 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004550 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003519 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011562 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003908 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003444 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003650 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003847 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011684 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005913 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006519 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003936 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003686 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006993 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003663 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003319 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011684 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003283 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005913 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014465 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004165 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006820 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005067 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004441 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 0.5432 %
|
||
|
||
||T1||/||T2|| : 12.3843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.699463 |
|
||
| 7 3 | 1 1 | 73 | | 0.699463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003706 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003706 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006307 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005830 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003796 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005518 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003456 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003964 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006307 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005830 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003796 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005518 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003456 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003964 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009327 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003621 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007003 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007704 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005256 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005313 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006498 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003572 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004701 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005492 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005127 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003620 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003620 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005700 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007003 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003551 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007704 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003262 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005256 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006498 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005492 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005127 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009327 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003621 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005313 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003572 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004701 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007040 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003334 |
|
||
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003233 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003519 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003821 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003812 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003968 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006058 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013646 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003358 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005553 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003237 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003906 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003299 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003479 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011428 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005806 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003543 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004013 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007040 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003968 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003334 |
|
||
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003233 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003519 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003821 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003812 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003543 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005553 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003237 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003479 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003906 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003299 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011428 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005806 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006058 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013646 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003358 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004013 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008480 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005700 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005700 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008480 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003551 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003262 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005700 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.9063 %
|
||
|
||
||T1||/||T2|| : 9.6267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.941755 |
|
||
| 5 1 | 2 2 | 30 | | -0.266466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028014 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020664
|
||
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= 0.244193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027773 0.755733
|
||
2 0.078703 2.141606
|
||
3 0.244429 6.651261
|
||
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= 0.244429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027771 0.755689
|
||
2 0.078693 2.141333
|
||
3 0.244424 6.651128
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.910119157482342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1521 % / 0.5079 %
|
||
|
||
||T1||/||T2|| : 12.2687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.693010 |
|
||
| 7 3 | 1 1 | 73 | | 0.693010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004219 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004219 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006996 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006612 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004091 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005353 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003861 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003863 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006996 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006612 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004091 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005353 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003861 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003863 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010990 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004198 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009365 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003950 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005301 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003721 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003490 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005303 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003429 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003564 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003564 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009365 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004601 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003950 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006813 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005062 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004436 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004178 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010990 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004198 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003429 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005301 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003721 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003490 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005303 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007895 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003848 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003506 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003848 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004553 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003520 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011560 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006277 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003852 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006934 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011560 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006934 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003649 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003907 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003442 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004071 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003417 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014466 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003607 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004951 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006517 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003934 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004443 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003736 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003684 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004532 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011682 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003282 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005912 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003662 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011682 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005912 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004532 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006990 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003318 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003344 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004166 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007895 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011560 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004071 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003417 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003848 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003506 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004553 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003520 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006934 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011560 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006277 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003852 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006934 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003907 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003442 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003649 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003848 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011682 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005912 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004532 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004951 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006517 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003934 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004443 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003736 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003684 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006990 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003662 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003318 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003344 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011682 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003282 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005912 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004532 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014466 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003607 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004166 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004601 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006813 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005062 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004436 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 0.5438 %
|
||
|
||
||T1||/||T2|| : 12.3795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.699448 |
|
||
| 7 3 | 1 1 | 73 | | 0.699448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003711 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003711 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006324 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005843 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003805 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005525 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003461 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003968 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006324 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005843 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003805 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005525 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003461 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003968 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009320 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003615 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007085 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.007761 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005302 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005292 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009664 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006497 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003570 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003371 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004702 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005489 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005125 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003619 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003619 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005687 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007085 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007761 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003253 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005302 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009664 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006497 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003371 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005489 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005125 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009320 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003615 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005292 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003570 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004702 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007041 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003335 |
|
||
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003234 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003520 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011439 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006171 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003822 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006866 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003813 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003265 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003544 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003969 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006031 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013638 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003357 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005563 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003241 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004494 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003908 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003288 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003480 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011429 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005807 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003544 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004015 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007041 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003969 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003335 |
|
||
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003234 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003520 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011439 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006171 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003822 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006866 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003544 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003813 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003265 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003544 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005563 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003241 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003480 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003908 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003288 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011429 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005807 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004494 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006031 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013638 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003357 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004015 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005706 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003773 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008475 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005701 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005458 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006207 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003358 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005706 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003773 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005687 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008475 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003253 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005701 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005458 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006207 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1612 % / 0.9063 %
|
||
|
||
||T1||/||T2|| : 9.6269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.941707 |
|
||
| 5 1 | 2 2 | 30 | | -0.266552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028020 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020664
|
||
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= 0.078693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028993 0.788930
|
||
2 0.085073 2.314961
|
||
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= 0.085073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028944 0.787594
|
||
2 0.084863 2.309242
|
||
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= 0.084863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.028945 0.787627
|
||
2 0.084870 2.309432
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.069673547190547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1509 % / 0.5047 %
|
||
|
||
||T1||/||T2|| : 12.3104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.692550 |
|
||
| 7 3 | 1 1 | 73 | | 0.692550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004268 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003239 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004268 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003239 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007100 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006672 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004138 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005379 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003888 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003873 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007100 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006672 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004138 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005379 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003888 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003873 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010912 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004154 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009278 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003904 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005031 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003634 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003470 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005314 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003444 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003536 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003536 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009278 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004607 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003904 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006710 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005005 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004392 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004151 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010912 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004154 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003444 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005031 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003634 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003470 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005314 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007901 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003512 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004576 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003534 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011514 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006257 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003844 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006923 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011514 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006923 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003636 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003885 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003404 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004040 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003370 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014321 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004926 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006493 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003925 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004427 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003716 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003678 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004527 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011641 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003279 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005903 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003653 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011641 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005903 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004527 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006962 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003315 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003341 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004163 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007901 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011514 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004040 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003370 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003512 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004576 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003534 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006923 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011514 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006257 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003844 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006923 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003885 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003404 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003636 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011641 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005903 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004527 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004926 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006493 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003925 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004427 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003716 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003678 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006962 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003653 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003315 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003341 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011641 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003279 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005903 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004527 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014321 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003579 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004163 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004607 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006710 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005005 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004392 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.003239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1022 % / 0.5505 %
|
||
|
||
||T1||/||T2|| : 12.3374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.699213 |
|
||
| 7 3 | 1 1 | 73 | | 0.699213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.006515 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005952 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003915 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005593 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003504 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004013 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006515 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005952 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003915 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005593 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003504 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004013 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009202 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003555 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008184 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.008435 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005846 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004890 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009698 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006489 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003553 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003392 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004707 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005478 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.005104 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003595 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003595 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005367 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008184 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003437 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.008435 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005846 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009698 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006489 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003392 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005478 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.005104 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009202 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003555 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004890 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003553 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004707 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007054 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003352 |
|
||
| 6 2 1 1 | 5 2 1 2 | 5 17 | (-) 14213 | -0.003241 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003523 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011414 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.006173 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003827 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006867 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003818 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | -0.003260 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003501 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003986 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005578 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.013632 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003360 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005629 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003254 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | 0.004496 |
|
||
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003945 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003481 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011400 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005803 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003547 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004020 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007054 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003986 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003352 |
|
||
| 7 3 1 1 | 13 2 1 2 | 13 17 | (-) 20944 | -0.003241 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003523 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011414 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006173 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003827 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006867 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003501 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003818 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | 0.003260 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003547 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005629 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003254 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003481 |
|
||
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003945 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011400 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005803 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004496 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005578 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013632 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003360 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004020 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005703 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005664 |
|
||
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003774 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008435 |
|
||
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005693 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005449 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006201 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003356 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005703 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005664 |
|
||
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003774 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005367 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008435 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003437 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005693 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005449 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006201 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003232
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.028945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029310 0.797574
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.029310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029308 0.797520
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.125235277232761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.5037 %
|
||
|
||
||T1||/||T2|| : 12.3240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.692415 |
|
||
| 7 3 | 1 1 | 73 | | 0.692415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004282 |
|
||
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003247 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004282 |
|
||
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003247 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007129 |
|
||
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006689 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004151 |
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005387 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.003897 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003877 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007129 |
|
||
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006689 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004151 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005387 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003897 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003877 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010886 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004141 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009250 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003889 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004952 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003608 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003463 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005317 |
|
||
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003448 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003527 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003527 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009250 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004608 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003889 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006679 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.004378 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004142 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010886 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004141 |
|
||
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003448 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004952 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003608 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003463 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005317 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007902 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003854 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003513 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003854 |
|
||
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.004581 |
|
||
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003537 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011500 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006250 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003842 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006920 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011500 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006920 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003633 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003879 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003392 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004030 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003356 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014276 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003570 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004917 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006485 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003922 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004420 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.003710 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003676 |
|
||
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.004526 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011628 |
|
||
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003278 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.005900 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003650 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011628 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.005900 |
|
||
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.004526 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003313 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003339 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004162 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007902 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011500 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004030 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003356 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003854 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003513 |
|
||
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.004581 |
|
||
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003537 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006920 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011500 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006250 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003842 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006920 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003879 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003392 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003633 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003854 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011628 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.005900 |
|
||
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.004526 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004917 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006485 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003922 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004420 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003710 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003676 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003650 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | -0.003313 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.003339 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011628 |
|
||
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003278 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005900 |
|
||
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.004526 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014276 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003570 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004162 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004608 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006679 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.004378 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.003235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1370970082 3.7305993637
|
||
2 0.2618794573 7.1261025290
|
||
3 0.4872606838 13.2590376770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.017446598460552
|
||
@@ 6 2 -108.892664149352811
|
||
@@ 6 3 -108.667282922852394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.972227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085754 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.045003 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.043897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0795 %
|
||
|
||
Double Excitation Contribution : 3.9205 %
|
||
|
||
||T1||/||T2|| : 4.9505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.954637 |
|
||
| 5 2 | 2 1 | 34 | | -0.196698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060623 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4731 %
|
||
|
||
Double Excitation Contribution : 64.5269 %
|
||
|
||
||T1||/||T2|| : 0.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.569289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.595773 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.246051 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.375135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.119119
|
||
|
||
Printed all double excitations greater than 0.160657
|
||
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= 0.487261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141859 3.860186
|
||
2 0.266539 7.252885
|
||
3 0.491338 13.369997
|
||
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= 0.491338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141591 3.852892
|
||
2 0.266275 7.245699
|
||
3 0.491101 13.363539
|
||
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= 0.491101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141606 3.853298
|
||
2 0.266289 7.246102
|
||
3 0.491117 13.363981
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.663426317047993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4467 %
|
||
|
||
Double Excitation Contribution : 4.5533 %
|
||
|
||
||T1||/||T2|| : 4.5784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.971494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.088884 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.047165 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.044747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195394
|
||
|
||
Printed all double excitations greater than 0.042677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0664 %
|
||
|
||
Double Excitation Contribution : 3.9336 %
|
||
|
||
||T1||/||T2|| : 4.9419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.954045 |
|
||
| 5 2 | 2 1 | 34 | | -0.198804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060467 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196027
|
||
|
||
Printed all double excitations greater than 0.039667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.3743 %
|
||
|
||
Double Excitation Contribution : 63.6257 %
|
||
|
||
||T1||/||T2|| : 0.7561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.576010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.590899 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.241419 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.374846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.120622
|
||
|
||
Printed all double excitations greater than 0.159531
|
||
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= 0.266289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153530 4.177773
|
||
2 0.278457 7.577198
|
||
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= 0.278457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153006 4.163517
|
||
2 0.277909 7.562286
|
||
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= 0.277909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153029 4.164133
|
||
2 0.277933 7.562932
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.876610976891484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1625 %
|
||
|
||
Double Excitation Contribution : 4.8375 %
|
||
|
||
||T1||/||T2|| : 4.4353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.969626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.096193 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052024 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.043989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0312 %
|
||
|
||
Double Excitation Contribution : 3.9688 %
|
||
|
||
||T1||/||T2|| : 4.9190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.952457 |
|
||
| 5 2 | 2 1 | 34 | | -0.204234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.059833 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195991
|
||
|
||
Printed all double excitations greater than 0.039844
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157928 4.297439
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157755 4.292727
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157761 4.292887
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.996782889492877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0526 %
|
||
|
||
Double Excitation Contribution : 4.9474 %
|
||
|
||
||T1||/||T2|| : 4.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.968859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098910 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.053759 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.194990
|
||
|
||
Printed all double excitations greater than 0.044485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1011081341 2.7512922830
|
||
2 0.2259888477 6.1494693627
|
||
3 0.4986603252 13.5692377002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.053435472571479
|
||
@@ 6 2 -108.928554758916235
|
||
@@ 6 3 -108.655883281408478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.8932 %
|
||
|
||
||T1||/||T2|| : 9.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.983925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.030964 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.021950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.959000 |
|
||
| 5 2 | 2 1 | 34 | | -0.221605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021633 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6790 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9404 % / 70.3806 %
|
||
|
||
||T1||/||T2|| : 0.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.145894 |
|
||
| 5 2 | 2 1 | 34 | | 0.105348 |
|
||
| 6 1 | 1 1 | 1 | | 0.398044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.588153 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.256646 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.090948
|
||
|
||
|
||
Printed all double excitations greater than 0.178125
|
||
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= 0.498660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105362 2.867041
|
||
2 0.230041 6.259734
|
||
3 0.503706 13.706535
|
||
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= 0.503706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105075 2.859234
|
||
2 0.229763 6.252180
|
||
3 0.503354 13.696958
|
||
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= 0.503354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105095 2.859770
|
||
2 0.229782 6.252688
|
||
3 0.503379 13.697651
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.651164166124289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.9077 %
|
||
|
||
||T1||/||T2|| : 9.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.983643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031843 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 0.8321 %
|
||
|
||
||T1||/||T2|| : 10.1521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.958439 |
|
||
| 5 2 | 2 1 | 34 | | -0.223816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021657 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.024519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7794 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2844 % / 67.9361 %
|
||
|
||
||T1||/||T2|| : 0.5586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.147379 |
|
||
| 5 2 | 2 1 | 34 | | 0.109173 |
|
||
| 6 1 | 1 1 | 1 | | 0.434358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.569211 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.247047 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.523966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.097528
|
||
|
||
|
||
Printed all double excitations greater than 0.174609
|
||
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= 0.229782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117157 3.188010
|
||
2 0.241785 6.579317
|
||
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= 0.241785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116744 3.176761
|
||
2 0.241364 6.567839
|
||
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= 0.241364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116758 3.177148
|
||
2 0.241378 6.568227
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.913165706732485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1846 % / 0.9472 %
|
||
|
||
||T1||/||T2|| : 9.3464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.982766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034091 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.1731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.956648 |
|
||
| 5 2 | 2 1 | 34 | | -0.230472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021610 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.023953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.019565
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120665 3.283467
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120556 3.280508
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120560 3.280591
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.033984101951859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 0.9584 %
|
||
|
||
||T1||/||T2|| : 9.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.982457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034690 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.553832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1370970082 3.7305993637
|
||
2 0.2618794573 7.1261025290
|
||
3 0.4872606838 13.2590376770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.017446598460552
|
||
@@ 7 2 -108.892664149352811
|
||
@@ 7 3 -108.667282922852394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5621 %
|
||
|
||
Double Excitation Contribution : 4.4379 %
|
||
|
||
||T1||/||T2|| : 4.6404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.972227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065004 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.045003 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085754 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.043897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195512
|
||
|
||
Printed all double excitations greater than 0.042133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0795 %
|
||
|
||
Double Excitation Contribution : 3.9205 %
|
||
|
||
||T1||/||T2|| : 4.9505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.954637 |
|
||
| 5 3 | 2 1 | 42 | | -0.196698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052577 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060623 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4731 %
|
||
|
||
Double Excitation Contribution : 64.5269 %
|
||
|
||
||T1||/||T2|| : 0.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.569289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.246051 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.595773 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.375135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.119119
|
||
|
||
Printed all double excitations greater than 0.160657
|
||
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= 0.487261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141859 3.860186
|
||
2 0.266539 7.252885
|
||
3 0.491338 13.369997
|
||
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= 0.491338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141591 3.852892
|
||
2 0.266275 7.245699
|
||
3 0.491101 13.363539
|
||
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= 0.491101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141606 3.853298
|
||
2 0.266289 7.246102
|
||
3 0.491117 13.363981
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.663426317047993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4467 %
|
||
|
||
Double Excitation Contribution : 4.5533 %
|
||
|
||
||T1||/||T2|| : 4.5784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.971494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.065448 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.047165 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.088884 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.044747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195394
|
||
|
||
Printed all double excitations greater than 0.042677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0664 %
|
||
|
||
Double Excitation Contribution : 3.9336 %
|
||
|
||
||T1||/||T2|| : 4.9419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.954045 |
|
||
| 5 3 | 2 1 | 42 | | -0.198804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.052269 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060467 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196027
|
||
|
||
Printed all double excitations greater than 0.039667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.3743 %
|
||
|
||
Double Excitation Contribution : 63.6257 %
|
||
|
||
||T1||/||T2|| : 0.7561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.576010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.241419 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.590899 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.374846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
Printed all single excitations greater than 0.120622
|
||
|
||
Printed all double excitations greater than 0.159531
|
||
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= 0.266289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153530 4.177773
|
||
2 0.278457 7.577198
|
||
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= 0.278457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153006 4.163517
|
||
2 0.277909 7.562286
|
||
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= 0.277909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153029 4.164133
|
||
2 0.277933 7.562932
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.876610976891470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1625 %
|
||
|
||
Double Excitation Contribution : 4.8375 %
|
||
|
||
||T1||/||T2|| : 4.4353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.969626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066351 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052024 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.096193 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195103
|
||
|
||
Printed all double excitations greater than 0.043989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0312 %
|
||
|
||
Double Excitation Contribution : 3.9688 %
|
||
|
||
||T1||/||T2|| : 4.9190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.952457 |
|
||
| 5 3 | 2 1 | 42 | | -0.204234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.051374 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.059833 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.195991
|
||
|
||
Printed all double excitations greater than 0.039844
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157928 4.297439
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157755 4.292727
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157761 4.292887
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.996782889492877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0526 %
|
||
|
||
Double Excitation Contribution : 4.9474 %
|
||
|
||
||T1||/||T2|| : 4.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.968859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.066609 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.053759 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098910 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.194990
|
||
|
||
Printed all double excitations greater than 0.044485
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1011081341 2.7512922830
|
||
2 0.2259888477 6.1494693627
|
||
3 0.4986603252 13.5692377002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.053435472571479
|
||
@@ 7 2 -108.928554758916221
|
||
@@ 7 3 -108.655883281408478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 0.8932 %
|
||
|
||
||T1||/||T2|| : 9.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.983925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025512 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.030964 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.021950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.959000 |
|
||
| 5 3 | 2 1 | 42 | | -0.221605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026469 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021633 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6790 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9404 % / 70.3806 %
|
||
|
||
||T1||/||T2|| : 0.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.145894 |
|
||
| 5 3 | 2 1 | 42 | | 0.105348 |
|
||
| 7 1 | 1 1 | 1 | | 0.398044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.256646 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.588153 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.090948
|
||
|
||
|
||
Printed all double excitations greater than 0.178125
|
||
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= 0.498660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105362 2.867041
|
||
2 0.230041 6.259734
|
||
3 0.503706 13.706535
|
||
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= 0.503706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105075 2.859234
|
||
2 0.229763 6.252180
|
||
3 0.503354 13.696958
|
||
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= 0.503354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105095 2.859770
|
||
2 0.229782 6.252688
|
||
3 0.503379 13.697651
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.651164166124289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 0.9077 %
|
||
|
||
||T1||/||T2|| : 9.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.983643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025202 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031843 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 0.8321 %
|
||
|
||
||T1||/||T2|| : 10.1521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.958439 |
|
||
| 5 3 | 2 1 | 42 | | -0.223816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.026289 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021657 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.024519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.7794 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2844 % / 67.9361 %
|
||
|
||
||T1||/||T2|| : 0.5586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.147379 |
|
||
| 5 3 | 2 1 | 42 | | 0.109173 |
|
||
| 7 1 | 1 1 | 1 | | 0.434358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.247047 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.569211 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.523966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.097528
|
||
|
||
|
||
Printed all double excitations greater than 0.174609
|
||
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= 0.229782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117157 3.188010
|
||
2 0.241785 6.579317
|
||
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= 0.241785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116744 3.176761
|
||
2 0.241364 6.567839
|
||
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= 0.241364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116758 3.177148
|
||
2 0.241378 6.568227
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.913165706732485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1846 % / 0.9472 %
|
||
|
||
||T1||/||T2|| : 9.3464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.982766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.024222 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034091 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.1731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.956648 |
|
||
| 5 3 | 2 1 | 42 | | -0.230472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.025656 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021610 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.023953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.019565
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120665 3.283467
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120556 3.280508
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120560 3.280591
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.033984101951859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 0.9584 %
|
||
|
||
||T1||/||T2|| : 9.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.982457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023870 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034690 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.681864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0650898726 1.7711855315
|
||
2 0.0904944080 2.4624781038
|
||
3 0.6276345890 17.0788059460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.089453734043985
|
||
@@ 8 2 -109.064049198684856
|
||
@@ 8 3 -108.526909017597362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8264 %
|
||
|
||
Double Excitation Contribution : 2.1736 %
|
||
|
||
||T1||/||T2|| : 6.7087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.697119 |
|
||
| 7 2 | 1 1 | 17 | | -0.697119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006107 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006107 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007711 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007711 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007876 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.005977 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007876 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.005977 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010906 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007221 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006341 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.010253 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010956 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008829 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006596 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.007602 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.008062 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010956 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011852 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006633 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009746 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006664 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.010253 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010956 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011852 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006633 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008829 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006596 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009746 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006664 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010906 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007221 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006341 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.007602 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.008062 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010956 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013466 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006197 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021572 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006075 |
|
||
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006079 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006928 |
|
||
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | -0.005923 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013235 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021572 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006761 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007770 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006517 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006075 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006079 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006819 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006819 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022242 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022242 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011477 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008713 |
|
||
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008713 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011477 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007584 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005958 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013466 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006197 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006075 |
|
||
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006079 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006075 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006079 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006928 |
|
||
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | 0.005923 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021572 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021572 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013235 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007770 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006517 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006761 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022242 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006819 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006819 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022242 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011477 |
|
||
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008713 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011477 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008713 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007584 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005958 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010906 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007221 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010956 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006565 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013908 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008591 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006459 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007190 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006662 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007006 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010956 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.019505 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007853 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011852 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007185 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006898 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008863 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006341 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006633 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009217 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012990 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006737 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010906 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007221 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010956 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009217 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008591 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012990 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007006 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010956 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.019505 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007853 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011852 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007185 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006898 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006341 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006633 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006565 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013908 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006662 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006737 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006459 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008863 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197814
|
||
|
||
Printed all double excitations greater than 0.005897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5890 %
|
||
|
||
Double Excitation Contribution : 3.4110 %
|
||
|
||
||T1||/||T2|| : 5.3214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693379 |
|
||
| 7 2 | 1 1 | 17 | | 0.693379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072788 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196559
|
||
|
||
Printed all double excitations greater than 0.036938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3213 %
|
||
|
||
Double Excitation Contribution : 26.6787 %
|
||
|
||
||T1||/||T2|| : 1.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.600532 |
|
||
| 7 2 | 2 1 | 18 | | 0.600525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.179865 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129669 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.179867 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129669 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.207730 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.207731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.171256
|
||
|
||
Printed all double excitations greater than 0.103303
|
||
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= 0.627635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074567 2.029084
|
||
2 0.099149 2.697971
|
||
3 0.630719 17.162731
|
||
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= 0.630719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074068 2.015486
|
||
2 0.098691 2.685531
|
||
3 0.630551 17.158152
|
||
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= 0.630551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.074094 2.016201
|
||
2 0.098716 2.686194
|
||
3 0.630559 17.158384
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.523984585971874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7979 %
|
||
|
||
Double Excitation Contribution : 2.2021 %
|
||
|
||
||T1||/||T2|| : 6.6641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.696867 |
|
||
| 7 2 | 1 1 | 17 | | -0.696867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006158 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006158 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.008004 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.008004 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008002 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006088 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008002 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006088 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010944 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007238 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006362 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.012648 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.005954 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010891 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009014 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.006668 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009385 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.006683 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010891 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011893 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006642 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010021 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.006749 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.012648 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.005954 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010891 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011893 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006642 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009014 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.006668 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010021 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.006749 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010944 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007238 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006362 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009511 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009385 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.006683 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010891 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013529 |
|
||
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006216 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021643 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.006124 |
|
||
| 6 3 1 1 | 13 2 1 2 | 13 17 | 7551 | 0.006099 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006956 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013268 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021643 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013268 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006782 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007711 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.006441 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.006124 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | 0.006099 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.006975 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.006975 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022306 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022306 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011503 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008740 |
|
||
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008740 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011503 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007607 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.005989 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013529 |
|
||
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006216 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.006124 |
|
||
| 7 2 1 1 | 5 2 1 2 | 5 17 | 14266 | 0.006099 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.006124 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | -0.006099 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006956 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021643 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013268 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021643 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013268 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007711 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.006441 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006782 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022306 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.006975 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.006975 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022306 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011503 |
|
||
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008740 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011503 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008740 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007607 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.005989 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010944 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007238 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010891 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008533 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014114 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008614 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006462 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007264 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006666 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006778 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010891 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.018629 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007562 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011893 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007171 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006916 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008899 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006362 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006642 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.007317 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013107 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006787 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010944 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007238 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010891 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.007317 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008614 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013107 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008533 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006778 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010891 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.018629 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007562 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011893 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007171 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006916 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006362 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006642 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014114 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006666 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006787 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006462 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008899 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.005936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5342 %
|
||
|
||
Double Excitation Contribution : 3.4658 %
|
||
|
||
||T1||/||T2|| : 5.2776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693048 |
|
||
| 7 2 | 1 1 | 17 | | 0.693048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.072744 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.072744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196504
|
||
|
||
Printed all double excitations greater than 0.037234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.5009 %
|
||
|
||
Double Excitation Contribution : 26.4991 %
|
||
|
||
||T1||/||T2|| : 1.6654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.601111 |
|
||
| 7 2 | 2 1 | 18 | | 0.601108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.180815 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.129023 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.180816 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.129023 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.206908 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.206909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.171465
|
||
|
||
Printed all double excitations greater than 0.102954
|
||
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= 0.098716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124089 3.376627
|
||
2 0.145418 3.957020
|
||
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= 0.145418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121407 3.303644
|
||
2 0.142866 3.887578
|
||
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= 0.142866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121556 3.307716
|
||
2 0.143008 3.891439
|
||
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= 0.143008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121548 3.307497
|
||
2 0.143000 3.891230
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.011543523269239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4498 %
|
||
|
||
Double Excitation Contribution : 2.5502 %
|
||
|
||
||T1||/||T2|| : 6.1816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.694626 |
|
||
| 7 2 | 1 1 | 17 | | -0.694626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006532 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006532 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008298 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009629 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008298 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009629 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008792 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006738 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008792 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006738 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011085 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006462 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025047 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011711 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011677 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010599 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009954 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007042 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019338 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015980 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011734 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010599 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012037 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006664 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011471 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007205 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025047 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011711 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011677 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010599 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012037 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006664 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009954 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007042 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011471 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007205 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011085 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006462 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019338 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015980 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011734 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010599 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013820 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021906 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007088 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013411 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021906 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013411 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007304 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006974 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007754 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007754 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022534 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022534 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011606 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008863 |
|
||
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008863 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011606 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007709 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013820 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007088 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021906 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013411 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021906 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013411 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007304 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022534 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006974 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007754 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007754 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022534 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011606 |
|
||
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008863 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011606 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008863 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007709 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011085 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010599 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008576 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007883 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008508 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015066 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006416 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007569 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006630 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010599 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013561 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012037 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007029 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006939 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009065 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006462 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006664 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012152 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013548 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006959 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011085 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010599 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012152 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013548 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008508 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010599 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013561 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012037 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007029 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006939 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006462 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006664 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008576 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007883 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015066 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006630 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006959 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006416 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009065 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197433
|
||
|
||
Printed all double excitations greater than 0.006388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0614 %
|
||
|
||
Double Excitation Contribution : 3.9386 %
|
||
|
||
||T1||/||T2|| : 4.9386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.690419 |
|
||
| 7 2 | 1 1 | 17 | | 0.690419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.071507 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.071507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196022
|
||
|
||
Printed all double excitations greater than 0.039692
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122802 3.341605
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122733 3.339727
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.031810880943723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4368 %
|
||
|
||
Double Excitation Contribution : 2.5632 %
|
||
|
||
||T1||/||T2|| : 6.1655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.694547 |
|
||
| 7 2 | 1 1 | 17 | | -0.694547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008365 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009669 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008365 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009669 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008813 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006755 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008813 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006755 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011087 |
|
||
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007301 |
|
||
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006465 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025359 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011890 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011819 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010592 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009977 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007051 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.019586 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.016139 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011860 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010592 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012038 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006663 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011508 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007216 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025359 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011890 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011819 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010592 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012038 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006663 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009977 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007051 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011508 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007216 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011087 |
|
||
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007301 |
|
||
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006465 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.019586 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.016139 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011860 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010592 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.013826 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021908 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.007090 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013413 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021908 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013413 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | -0.006836 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007289 |
|
||
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.007007 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007774 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007774 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022535 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022535 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011607 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.008865 |
|
||
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.008865 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011607 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007712 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.013826 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.007090 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021908 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013413 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021908 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013413 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007289 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | 0.006836 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022535 |
|
||
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.007007 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007774 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007774 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022535 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011607 |
|
||
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.008865 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011607 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.008865 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007712 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011087 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007301 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010592 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008915 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008073 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008505 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015087 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008671 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | 0.006413 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007575 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | 0.006627 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010592 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.013418 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012038 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007023 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006937 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.009069 |
|
||
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006465 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006663 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012322 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013557 |
|
||
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006961 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011087 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007301 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010592 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012322 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008671 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013557 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008505 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010592 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.013418 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012038 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007023 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006937 |
|
||
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006465 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006663 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008915 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008073 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015087 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | -0.006627 |
|
||
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006961 |
|
||
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | -0.006413 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.009069 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.197420
|
||
|
||
Printed all double excitations greater than 0.006404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.684947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0472249625 1.2850565987
|
||
2 0.0775493991 2.1102264948
|
||
3 0.5973954908 16.2559582247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.107318644150368
|
||
@@ 8 2 -109.076994207518069
|
||
@@ 8 3 -108.557148115869154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 0.5155 %
|
||
|
||
||T1||/||T2|| : 12.5408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.700442 |
|
||
| 7 2 | 1 1 | 17 | | 0.700442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003494 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003494 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005336 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005231 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003232 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005336 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005231 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003232 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005188 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003240 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003740 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005188 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003240 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003740 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005379 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003664 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009675 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004467 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004650 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005379 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003664 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007151 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.009675 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004063 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004467 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003762 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004650 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006946 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011445 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003842 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003230 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003490 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006834 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006127 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003785 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003768 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003699 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003195 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.008194 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013443 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003300 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005160 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003681 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003512 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004202 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005459 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003456 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011452 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005797 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004465 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003960 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006946 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003230 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003195 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003490 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006127 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003785 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011445 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006834 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003699 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003768 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003842 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011452 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005160 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003681 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003456 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004202 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003512 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005459 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005797 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004465 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.008194 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013443 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003300 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003960 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005680 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005637 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003751 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007078 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004295 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003836 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003441 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005757 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.007235 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003579 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006188 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003698 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003602 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004652 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003355 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.008619 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003891 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005680 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005637 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003751 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003762 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005757 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.008619 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004295 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003891 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007235 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003579 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006188 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003698 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003602 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003355 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007151 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004063 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007078 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003441 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004652 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199367
|
||
|
||
|
||
Printed all double excitations greater than 0.003179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1313 % / 0.9500 %
|
||
|
||
||T1||/||T2|| : 9.5645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.700283 |
|
||
| 7 2 | 1 1 | 17 | | 0.700283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037567 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8498 % / 95.6527 %
|
||
|
||
||T1||/||T2|| : 0.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | -0.083020 |
|
||
| 7 2 | 2 1 | 18 | | -0.083020 |
|
||
| 8 1 | 1 2 | 9 | | -0.129592 |
|
||
| 8 1 | 2 2 | 10 | | 0.037839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.669149 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.669149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.037403
|
||
|
||
|
||
Printed all double excitations greater than 0.196471
|
||
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= 0.597395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056379 1.534157
|
||
2 0.086721 2.359800
|
||
3 0.603406 16.419521
|
||
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= 0.603406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055820 1.518940
|
||
2 0.086156 2.344414
|
||
3 0.603014 16.408833
|
||
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= 0.603014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055855 1.519892
|
||
2 0.086191 2.345378
|
||
3 0.603039 16.409513
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.551505075992750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1129 % / 0.5215 %
|
||
|
||
||T1||/||T2|| : 12.5148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.700202 |
|
||
| 7 2 | 1 1 | 17 | | 0.700202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003544 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003544 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005598 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005395 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003386 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005598 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005395 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003386 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005275 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003296 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003800 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005275 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003296 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003800 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005448 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003687 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010434 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004969 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005031 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005448 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003687 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006762 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010434 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003922 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.004969 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003636 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005031 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006975 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011456 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003883 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003259 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003500 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006846 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006143 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003796 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003782 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003265 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003662 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003205 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.007629 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013524 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003322 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005270 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003749 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003522 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003968 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005463 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011459 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005803 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004475 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003978 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006975 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003259 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003205 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003500 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006143 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003796 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011456 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006846 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003662 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003782 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003265 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003883 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011459 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005270 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003749 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003968 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003522 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005463 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005803 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004475 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007629 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013524 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003322 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003978 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005692 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005651 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003759 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007105 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004279 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003436 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.006724 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003415 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006200 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003682 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003600 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004668 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003358 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007759 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003916 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005692 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005651 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003759 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003636 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.007759 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004279 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003916 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.006724 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003415 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006200 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003682 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003600 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003358 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006762 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003922 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007105 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003436 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004668 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.003186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.9568 %
|
||
|
||
||T1||/||T2|| : 9.5485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.700064 |
|
||
| 7 2 | 1 1 | 17 | | 0.700064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037345 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198912
|
||
|
||
|
||
Printed all double excitations greater than 0.020832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8472 % / 95.4569 %
|
||
|
||
||T1||/||T2|| : 0.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | -0.087016 |
|
||
| 7 2 | 2 1 | 18 | | -0.087016 |
|
||
| 8 1 | 1 2 | 9 | | -0.131525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.667913 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.667913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.038449
|
||
|
||
|
||
Printed all double excitations greater than 0.196269
|
||
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= 0.086191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084820 2.308068
|
||
2 0.116255 3.163459
|
||
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= 0.116255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083768 2.279451
|
||
2 0.115130 3.132843
|
||
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= 0.115130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083807 2.280513
|
||
2 0.115171 3.133963
|
||
|
||
Converged root to diff. -0.000041 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.039372572939783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1026 % / 0.5494 %
|
||
|
||
||T1||/||T2|| : 12.3441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.699256 |
|
||
| 7 2 | 1 1 | 17 | | 0.699256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003757 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003757 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006484 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005933 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003896 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006484 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005933 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003896 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005582 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003497 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004005 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005582 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003497 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004005 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004561 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004140 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012663 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006447 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006171 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004561 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004140 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005422 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012663 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003458 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006447 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006171 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007052 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011420 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003984 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003349 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003826 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003817 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003261 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003508 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003239 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005656 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013638 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003361 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005619 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003940 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003253 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005451 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011406 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004496 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004019 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007052 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003349 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003239 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003826 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011420 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003508 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003817 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003261 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003984 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011406 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005619 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003253 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003940 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005451 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004496 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005656 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013638 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003361 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004019 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005704 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005665 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003774 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003778 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007091 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004186 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003851 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003393 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004957 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006202 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003599 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003557 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004706 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005009 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003935 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005704 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005665 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003774 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005009 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004186 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003935 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004957 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006202 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003599 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003557 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005422 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003778 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003458 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007091 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003393 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004706 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.003230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1182 % / 0.9785 %
|
||
|
||
||T1||/||T2|| : 9.4966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.699214 |
|
||
| 7 2 | 1 1 | 17 | | 0.699214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.036088 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.036088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020944
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084903 2.310320
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.084903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.084866 2.309332
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.069677216252927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1023 % / 0.5505 %
|
||
|
||
||T1||/||T2|| : 12.3366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.699214 |
|
||
| 7 2 | 1 1 | 17 | | 0.699214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003765 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003765 |
|
||
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006516 |
|
||
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005955 |
|
||
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003916 |
|
||
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006516 |
|
||
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005955 |
|
||
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003916 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005593 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.003505 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004014 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005593 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003505 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004014 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004652 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004203 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005614 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003741 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012734 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.006501 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006214 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004652 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004203 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005614 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003741 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005372 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012734 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003439 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006501 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006214 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007054 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011415 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003985 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003353 |
|
||
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003523 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006867 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006173 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003827 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003818 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003259 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003503 |
|
||
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003241 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005580 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013630 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003359 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005631 |
|
||
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003943 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.003255 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003547 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005450 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003481 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011401 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005804 |
|
||
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.004497 |
|
||
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.004021 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007054 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003353 |
|
||
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003241 |
|
||
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003523 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006173 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003827 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011415 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006867 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003503 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003818 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003259 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003985 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011401 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005631 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003255 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003943 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003481 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003547 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005450 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005804 |
|
||
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.004497 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005580 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013630 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003359 |
|
||
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.004021 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005703 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005664 |
|
||
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003775 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003883 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007084 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004181 |
|
||
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003847 |
|
||
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003390 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005693 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004893 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006201 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003595 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003553 |
|
||
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004707 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003356 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004902 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003932 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005703 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005664 |
|
||
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003775 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005693 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004902 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004181 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003932 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004893 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006201 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003595 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003553 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003356 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005372 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003883 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003439 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007084 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003390 |
|
||
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004707 |
|
||
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199346
|
||
|
||
|
||
Printed all double excitations greater than 0.003232
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total MP2 energy: -109.2346268126
|
||
Total CC2 energy: -109.2980763587
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5414034 | 14.73234 | 118824.303 | 90.81 |
|
||
| ^1Ag | 2 | 0.5792840 | 15.76312 | 127138.138 | 80.67 |
|
||
| ^1Ag | 3 | 0.6146739 | 16.72613 | 134905.324 | 69.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5168031 | 14.06293 | 113425.170 | 95.91 |
|
||
| ^3Ag | 2 | 0.5445284 | 14.81737 | 119510.167 | 95.51 |
|
||
| ^3Ag | 3 | 0.6192569 | 16.85084 | 135911.173 | 93.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 |
|
||
| ^1B3u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 |
|
||
| ^1B3u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 |
|
||
| ^3B3u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 |
|
||
| ^3B3u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4470102 | 12.16377 | 98107.395 | 74.77 |
|
||
| ^1B2u | 2 | 0.5778046 | 15.72286 | 126813.460 | 94.42 |
|
||
| ^1B2u | 3 | 0.6305355 | 17.15774 | 138386.551 | 90.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3989200 | 10.85517 | 87552.826 | 94.08 |
|
||
| ^3B2u | 2 | 0.5614783 | 15.27860 | 123230.241 | 98.23 |
|
||
| ^3B2u | 3 | 0.6176505 | 16.80713 | 135558.625 | 95.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6230623 | 16.95439 | 136746.376 | 70.18 |
|
||
| ^1B1g | 2 | 0.6312748 | 17.17786 | 138548.800 | 71.76 |
|
||
| ^1B1g | 3 | 0.8146251 | 22.16708 | 178789.537 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6266729 | 17.05264 | 137538.803 | 91.85 |
|
||
| ^3B1g | 2 | 0.6304844 | 17.15635 | 138375.329 | 90.26 |
|
||
| ^3B1g | 3 | 0.8151297 | 22.18081 | 178900.287 | 0.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2882440 | 7.84352 | 63262.244 | 96.51 |
|
||
| ^1B1u | 2 | 0.3417576 | 9.29970 | 75007.124 | 95.33 |
|
||
| ^1B1u | 3 | 0.4621225 | 12.57499 | 101424.161 | 92.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1649373 | 4.48817 | 36199.543 | 99.21 |
|
||
| ^3B1u | 2 | 0.2137972 | 5.81772 | 46923.066 | 99.17 |
|
||
| ^3B1u | 3 | 0.3324385 | 9.04611 | 72961.817 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 |
|
||
| ^1B2g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 |
|
||
| ^1B2g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 |
|
||
| ^3B2g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 |
|
||
| ^3B2g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2475097 | 6.73508 | 54322.110 | 93.31 |
|
||
| ^1B3g | 2 | 0.4129081 | 11.23580 | 90622.849 | 96.87 |
|
||
| ^1B3g | 3 | 0.6391008 | 17.39082 | 140266.403 | 87.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2137558 | 5.81659 | 46913.966 | 98.14 |
|
||
| ^3B3g | 2 | 0.3708430 | 10.09115 | 81390.636 | 99.11 |
|
||
| ^3B3g | 3 | 0.6318176 | 17.19263 | 138667.926 | 95.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2568987 | 6.99057 | 56382.746 | 97.10 |
|
||
| ^1Au | 2 | 0.2882442 | 7.84352 | 63262.284 | 96.51 |
|
||
| ^1Au | 3 | 0.7500184 | 20.40904 | 164610.002 | 91.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2137951 | 5.81766 | 46922.607 | 99.17 |
|
||
| ^3Au | 2 | 0.2537041 | 6.90364 | 55681.602 | 98.92 |
|
||
| ^3Au | 3 | 0.7478978 | 20.35133 | 164144.582 | 97.66 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7566729910
|
||
2 ^1Ag -108.7187923712
|
||
3 ^1Ag -108.6834024677
|
||
1 ^3Ag -108.7812732544
|
||
2 ^3Ag -108.7535479686
|
||
3 ^3Ag -108.6788194856
|
||
1 ^1B3u -108.8510661700
|
||
2 ^1B3u -108.7202717136
|
||
3 ^1B3u -108.6675408306
|
||
1 ^3B3u -108.8991563271
|
||
2 ^3B3u -108.7365980602
|
||
3 ^3B3u -108.6804258100
|
||
1 ^1B2u -108.8510661700
|
||
2 ^1B2u -108.7202717136
|
||
3 ^1B2u -108.6675408306
|
||
1 ^3B2u -108.8991563271
|
||
2 ^3B2u -108.7365980602
|
||
3 ^3B2u -108.6804258100
|
||
1 ^1B1g -108.6750140171
|
||
2 ^1B1g -108.6668015729
|
||
3 ^1B1g -108.4834512829
|
||
1 ^3B1g -108.6714034571
|
||
2 ^3B1g -108.6675919630
|
||
3 ^3B1g -108.4829466648
|
||
1 ^1B1u -109.0098323621
|
||
2 ^1B1u -108.9563187507
|
||
3 ^1B1u -108.8359538725
|
||
1 ^3B1u -109.1331391040
|
||
2 ^3B1u -109.0842791363
|
||
3 ^3B1u -108.9656378553
|
||
1 ^1B2g -109.0505666111
|
||
2 ^1B2g -108.8851682747
|
||
3 ^1B2g -108.6589755972
|
||
1 ^3B2g -109.0843205996
|
||
2 ^3B2g -108.9272333302
|
||
3 ^3B2g -108.6662587950
|
||
1 ^1B3g -109.0505666111
|
||
2 ^1B3g -108.8851682747
|
||
3 ^1B3g -108.6589755972
|
||
1 ^3B3g -109.0843205996
|
||
2 ^3B3g -108.9272333302
|
||
3 ^3B3g -108.6662587950
|
||
1 ^1Au -109.0411776643
|
||
2 ^1Au -109.0098321797
|
||
3 ^1Au -108.5480579975
|
||
1 ^3Au -109.0842812287
|
||
2 ^3Au -109.0443723080
|
||
3 ^3Au -108.5501786078
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total RSTAR energy: -109.2980763587
|
||
Total CCSD energy: -109.0880188633
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2366098 | 6.43848 | 51929.849 | 1.19 |
|
||
| ^1Ag | 2 | 0.2998862 | 8.16032 | 65817.422 | 0.04 |
|
||
| ^1Ag | 3 | 0.3647990 | 9.92668 | 80064.119 | 7.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4201617 | 11.43318 | 92214.842 | 11.64 |
|
||
| ^3Ag | 2 | 0.4272067 | 11.62488 | 93761.025 | 2.04 |
|
||
| ^3Ag | 3 | 0.5169770 | 14.06766 | 113463.335 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 |
|
||
| ^1B3u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 |
|
||
| ^1B3u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 |
|
||
| ^3B3u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 |
|
||
| ^3B3u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3408309 | 9.27448 | 74803.732 | 16.91 |
|
||
| ^1B2u | 2 | 0.4335567 | 11.79768 | 95154.688 | 8.16 |
|
||
| ^1B2u | 3 | 0.4619338 | 12.56986 | 101382.760 | 35.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3055891 | 8.31550 | 67069.057 | 2.48 |
|
||
| ^3B2u | 2 | 0.3527851 | 9.59977 | 77427.381 | 60.71 |
|
||
| ^3B2u | 3 | 0.3968962 | 10.80009 | 87108.645 | 77.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2998862 | 8.16032 | 65817.410 | 0.03 |
|
||
| ^1B1g | 2 | 0.3648013 | 9.92675 | 80064.629 | 4.49 |
|
||
| ^1B1g | 3 | 0.3774171 | 10.27004 | 82833.482 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2366028 | 6.43829 | 51928.310 | 0.25 |
|
||
| ^3B1g | 2 | 0.2971651 | 8.08627 | 65220.194 | 0.91 |
|
||
| ^3B1g | 3 | 0.3907762 | 10.63356 | 85765.470 | 10.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1770531 | 4.81786 | 38858.666 | 94.50 |
|
||
| ^1B1u | 2 | 0.2671737 | 7.27017 | 58637.844 | 94.88 |
|
||
| ^1B1u | 3 | 0.5299491 | 14.42065 | 116310.383 | 93.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0166766 | 0.45379 | 3660.082 | 99.42 |
|
||
| ^3B1u | 2 | 0.0943840 | 2.56832 | 20714.887 | 99.28 |
|
||
| ^3B1u | 3 | 0.2550292 | 6.93970 | 55972.430 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 |
|
||
| ^1B2g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 |
|
||
| ^1B2g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 |
|
||
| ^3B2g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 |
|
||
| ^3B2g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1765221 | 4.80341 | 38742.119 | 94.56 |
|
||
| ^1B3g | 2 | 0.3065009 | 8.34031 | 67269.168 | 95.79 |
|
||
| ^1B3g | 3 | 0.5538316 | 15.07052 | 121551.982 | 56.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1318127 | 3.58681 | 28929.548 | 98.83 |
|
||
| ^3B3g | 2 | 0.2596533 | 7.06553 | 56987.322 | 99.04 |
|
||
| ^3B3g | 3 | 0.5670547 | 15.43034 | 124454.121 | 88.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1535413 | 4.17807 | 33698.425 | 96.23 |
|
||
| ^1Au | 2 | 0.1770535 | 4.81787 | 38858.744 | 94.50 |
|
||
| ^1Au | 3 | 0.6818641 | 18.55447 | 149651.868 | 81.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0943839 | 2.56832 | 20714.873 | 99.28 |
|
||
| ^3Au | 2 | 0.1350915 | 3.67603 | 29649.158 | 98.83 |
|
||
| ^3Au | 3 | 0.6849470 | 18.63836 | 150328.490 | 94.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8514090600
|
||
2 ^1Ag -108.7881326203
|
||
3 ^1Ag -108.7232198938
|
||
1 ^3Ag -108.6678571251
|
||
2 ^3Ag -108.6608121979
|
||
3 ^3Ag -108.5710418634
|
||
1 ^1B3u -108.7471879794
|
||
2 ^1B3u -108.6544621991
|
||
3 ^1B3u -108.6260850173
|
||
1 ^3B3u -108.7824297499
|
||
2 ^3B3u -108.7352337544
|
||
3 ^3B3u -108.6911226687
|
||
1 ^1B2u -108.7471879794
|
||
2 ^1B2u -108.6544621991
|
||
3 ^1B2u -108.6260850173
|
||
1 ^3B2u -108.7824297499
|
||
2 ^3B2u -108.7352337544
|
||
3 ^3B2u -108.6911226687
|
||
1 ^1B1g -108.7881326746
|
||
2 ^1B1g -108.7232175676
|
||
3 ^1B1g -108.7106017469
|
||
1 ^3B1g -108.8514160707
|
||
2 ^3B1g -108.7908537922
|
||
3 ^3B1g -108.6972426235
|
||
1 ^1B1u -108.9109657504
|
||
2 ^1B1u -108.8208451858
|
||
3 ^1B1u -108.5580697586
|
||
1 ^3B1u -109.0713423008
|
||
2 ^3B1u -108.9936348912
|
||
3 ^3B1u -108.8329897034
|
||
1 ^1B2g -108.9114967799
|
||
2 ^1B2g -108.7815179792
|
||
3 ^1B2g -108.5341872766
|
||
1 ^3B2g -108.9562061431
|
||
2 ^3B2g -108.8283655175
|
||
3 ^3B2g -108.5209641585
|
||
1 ^1B3g -108.9114967799
|
||
2 ^1B3g -108.7815179792
|
||
3 ^1B3g -108.5341872766
|
||
1 ^3B3g -108.9562061431
|
||
2 ^3B3g -108.8283655175
|
||
3 ^3B3g -108.5209641585
|
||
1 ^1Au -108.9344775385
|
||
2 ^1Au -108.9109653979
|
||
3 ^1Au -108.4061547766
|
||
1 ^3Au -108.9936349578
|
||
2 ^3Au -108.9529273595
|
||
3 ^3Au -108.4030718570
|
||
|
||
|
||
Total SCF energy: -108.5591567226
|
||
Total RSTAR energy: -109.0880188633
|
||
Total CC3 energy: -109.1545436066
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1756344 | 4.77925 | 38547.293 | 0.89 |
|
||
| ^1Ag | 2 | 0.2465432 | 6.70878 | 54109.981 | 0.04 |
|
||
| ^1Ag | 3 | 0.2981615 | 8.11339 | 65438.894 | 2.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3320489 | 9.03551 | 72876.310 | 5.59 |
|
||
| ^3Ag | 2 | 0.3471902 | 9.44752 | 76199.430 | 1.30 |
|
||
| ^3Ag | 3 | 0.4862169 | 13.23063 | 106712.268 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 |
|
||
| ^1B3u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 |
|
||
| ^1B3u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 |
|
||
| ^3B3u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 |
|
||
| ^3B3u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2625486 | 7.14431 | 57622.752 | 7.10 |
|
||
| ^1B2u | 2 | 0.3518933 | 9.57550 | 77231.653 | 1.13 |
|
||
| ^1B2u | 3 | 0.3989686 | 10.85649 | 87563.491 | 7.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2241836 | 6.10035 | 49202.609 | 2.20 |
|
||
| ^3B2u | 2 | 0.2728535 | 7.42472 | 59884.413 | 14.12 |
|
||
| ^3B2u | 3 | 0.3312005 | 9.01242 | 72690.110 | 2.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2465432 | 6.70878 | 54109.984 | 0.03 |
|
||
| ^1B1g | 2 | 0.2981553 | 8.11322 | 65437.519 | 1.14 |
|
||
| ^1B1g | 3 | 0.3094564 | 8.42074 | 67917.834 | 0.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1794314 | 4.88258 | 39380.642 | 0.25 |
|
||
| ^3B1g | 2 | 0.2305020 | 6.27228 | 50589.349 | 0.76 |
|
||
| ^3B1g | 3 | 0.3267067 | 8.89014 | 71703.830 | 3.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1430041 | 3.89134 | 31385.780 | 96.06 |
|
||
| ^1B1u | 2 | 0.1754121 | 4.77321 | 38498.511 | 96.39 |
|
||
| ^1B1u | 3 | 0.3969652 | 10.80197 | 87123.789 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0293083 | 0.79752 | 6432.435 | 99.35 |
|
||
| ^3B1u | 2 | 0.0848701 | 2.30943 | 18626.825 | 99.35 |
|
||
| ^3B1u | 3 | 0.2444244 | 6.65113 | 53644.965 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 |
|
||
| ^1B2g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 |
|
||
| ^1B2g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 |
|
||
| ^3B2g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 |
|
||
| ^3B2g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1577607 | 4.29289 | 34624.475 | 95.05 |
|
||
| ^1B3g | 2 | 0.2779326 | 7.56293 | 60999.161 | 96.03 |
|
||
| ^1B3g | 3 | 0.4911173 | 13.36398 | 107787.785 | 36.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1205595 | 3.28059 | 26459.753 | 98.86 |
|
||
| ^3B3g | 2 | 0.2413779 | 6.56823 | 52976.325 | 99.04 |
|
||
| ^3B3g | 3 | 0.5033794 | 13.69765 | 110479.016 | 23.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1227327 | 3.33973 | 26936.719 | 97.44 |
|
||
| ^1Au | 2 | 0.1430001 | 3.89123 | 31384.890 | 96.06 |
|
||
| ^1Au | 3 | 0.6305590 | 17.15838 | 138391.707 | 73.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0848664 | 2.30933 | 18626.020 | 99.35 |
|
||
| ^3Au | 2 | 0.1151710 | 3.13396 | 25277.120 | 98.90 |
|
||
| ^3Au | 3 | 0.6030385 | 16.40951 | 132351.658 | 3.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9789092170
|
||
2 ^1Ag -108.9080003895
|
||
3 ^1Ag -108.8563820621
|
||
1 ^3Ag -108.8224947048
|
||
2 ^3Ag -108.8073534546
|
||
3 ^3Ag -108.6683267326
|
||
1 ^1B3u -108.8919950280
|
||
2 ^1B3u -108.8026502997
|
||
3 ^1B3u -108.7555749841
|
||
1 ^3B3u -108.9303600249
|
||
2 ^3B3u -108.8816901404
|
||
3 ^3B3u -108.8233430941
|
||
1 ^1B2u -108.8919950280
|
||
2 ^1B2u -108.8026502997
|
||
3 ^1B2u -108.7555749841
|
||
1 ^3B2u -108.9303600249
|
||
2 ^3B2u -108.8816901404
|
||
3 ^3B2u -108.8233430941
|
||
1 ^1B1g -108.9080003779
|
||
2 ^1B1g -108.8563883271
|
||
3 ^1B1g -108.8450871816
|
||
1 ^3B1g -108.9751121957
|
||
2 ^3B1g -108.9240415716
|
||
3 ^3B1g -108.8278369172
|
||
1 ^1B1u -109.0115394684
|
||
2 ^1B1u -108.9791314838
|
||
3 ^1B1u -108.7575784117
|
||
1 ^3B1u -109.1252352772
|
||
2 ^3B1u -109.0696735472
|
||
3 ^3B1u -108.9101191575
|
||
1 ^1B2g -108.9967828895
|
||
2 ^1B2g -108.8766109769
|
||
3 ^1B2g -108.6634263170
|
||
1 ^3B2g -109.0339841020
|
||
2 ^3B2g -108.9131657067
|
||
3 ^3B2g -108.6511641661
|
||
1 ^1B3g -108.9967828895
|
||
2 ^1B3g -108.8766109769
|
||
3 ^1B3g -108.6634263170
|
||
1 ^3B3g -109.0339841020
|
||
2 ^3B3g -108.9131657067
|
||
3 ^3B3g -108.6511641661
|
||
1 ^1Au -109.0318108809
|
||
2 ^1Au -109.0115435233
|
||
3 ^1Au -108.5239845860
|
||
1 ^3Au -109.0696772163
|
||
2 ^3Au -109.0393725729
|
||
3 ^3Au -108.5515050760
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 72027.470 19432.539
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 19:19:58 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 20 hours 0 minutes 32 seconds
|
||
Total wall time used in DALTON: 5 hours 23 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 19:19:58 2020
|
||
Host name : nazare121
|