17887 lines
778 KiB
Plaintext
17887 lines
778 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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|
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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
|
||
the code or for the correctness of the results.
|
||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:36:08 2019
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Host name : nazare087.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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-pVTZ
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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 3.400
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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-pVTZ"
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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 1.70000000 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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||
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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
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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 1.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
|
||
|
||
|
||
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: 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 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 22.664883 0.000000 1.000000 0.000000
|
||
IC 22.664883 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 22297.89 MHz ( 0.743777 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.411764705882 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.11 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
|
||
-15.668244 -1.118957 -0.549745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.561167
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.668496 -0.889778 -0.382379
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.456233
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.456233
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:08 2019
|
||
Host name : nazare087.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** 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 )
|
||
@ 1 -108.390419845 1.32D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008469
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.475025045 2.22D-01 -8.46D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012402
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.478088238 5.51D-02 -3.06D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011404
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.478447778 1.15D-02 -3.60D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011076
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.478464923 1.41D-03 -1.71D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011002
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.478465172 1.95D-04 -2.49D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011003
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.478465177 3.28D-05 -4.57D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011001
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.478465177 5.87D-06 -8.87D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011002
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.478465177 6.08D-07 -3.67D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.478465177015 6.08D-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 -15.81831461 -1.14069533 -0.52395480 0.38411066 0.62390135
|
||
1.13770657 1.43176063 1.77874455 2.62313683 3.88744474
|
||
4.05920227 4.70857123 5.11028014 5.80105001 8.01807886
|
||
11.51302619
|
||
|
||
2 B3u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
|
||
4.15402821 4.76696410 5.46716815
|
||
|
||
3 B2u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
|
||
4.15402821 4.76696410 5.46716815
|
||
|
||
4 B1g 1.13770657 4.05920227 4.70857123
|
||
|
||
5 B1u -15.81790434 -0.94885838 0.10077728 0.47975722 0.76254759
|
||
1.31032951 1.87245702 1.95980586 3.40006012 4.28099722
|
||
4.80857931 4.81246015 5.52376095 7.09290588 8.69574712
|
||
11.76535119
|
||
|
||
6 B2g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
|
||
4.49896850 5.18768438 5.66438176
|
||
|
||
7 B3g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
|
||
4.49896850 5.18768438 5.66438176
|
||
|
||
8 Au 1.31032951 4.28099722 4.80857931
|
||
|
||
E(LUMO) : -0.06283538 au (symmetry 7)
|
||
- E(HOMO) : -0.43499262 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.37215724 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.164 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.478465177015
|
||
@ Nuclear repulsion: 14.411764705882
|
||
@ Electronic energy: -122.890229882898
|
||
|
||
@ Final gradient norm: 0.000000607876
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:08 2019
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 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 0.7048 -0.0041 0.0036 -0.0225 0.0072 0.0000 0.0345
|
||
2 N :s -0.0101 0.6697 0.1675 0.2415 0.0297 0.0000 0.2870
|
||
3 N :s 0.0025 0.0086 0.0005 0.5732 0.0990 -0.0000 0.1165
|
||
4 N :s 0.0006 -0.0512 0.0666 -2.3305 -0.1676 -0.0000 -0.4749
|
||
5 N :pz -0.0025 -0.0730 0.6400 0.0509 -0.0052 -0.0000 -0.2044
|
||
6 N :pz 0.0015 -0.0132 0.0020 0.0901 -1.2235 0.0000 -0.4705
|
||
7 N :pz 0.0006 0.0081 -0.0010 -0.1520 0.9911 -0.0000 0.4519
|
||
8 N :dxx 0.0008 0.0000 0.0015 0.0640 0.0077 0.0084 0.0161
|
||
9 N :dyy 0.0008 0.0000 0.0015 0.0640 0.0077 -0.0084 0.0161
|
||
10 N :dzz 0.0008 0.0028 -0.0043 0.0649 0.0157 -0.0000 -0.0056
|
||
11 N :dxx 0.0014 -0.0008 0.0007 0.4128 0.0463 -0.3462 0.2706
|
||
12 N :dyy 0.0014 -0.0008 0.0007 0.4128 0.0463 0.3462 0.2706
|
||
13 N :dzz 0.0015 0.0093 -0.0193 0.4276 0.1450 -0.0000 -0.2934
|
||
14 N :fxxz 0.0001 0.0013 -0.0007 -0.0089 0.0785 0.0060 0.0384
|
||
15 N :fyyz 0.0001 0.0013 -0.0007 -0.0089 0.0785 -0.0060 0.0384
|
||
16 N :fzzz 0.0000 -0.0001 0.0007 -0.0048 0.0831 -0.0000 0.0256
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5475 -0.0586 0.2599 -0.0000 0.0000 -0.1433
|
||
2 N :s -2.7139 -0.1659 0.8675 -0.0000 0.0000 -0.4409
|
||
3 N :s 0.9522 0.0134 -0.3469 0.0000 -0.0000 0.2684
|
||
4 N :s -1.0614 0.0497 -0.0907 0.0000 -0.0000 -0.1043
|
||
5 N :pz -0.0163 -3.1232 -0.4672 0.0000 -0.0000 0.5629
|
||
6 N :pz 0.0716 4.7302 1.3910 -0.0000 0.0000 -2.3906
|
||
7 N :pz 0.0557 0.2497 -0.1017 0.0000 -0.0000 0.2329
|
||
8 N :dxx 0.1334 0.0086 -0.1115 -0.0298 0.4103 -0.1907
|
||
9 N :dyy 0.1334 0.0086 -0.1115 0.0298 -0.4103 -0.1907
|
||
10 N :dzz 0.1404 0.0011 0.0245 0.0000 -0.0000 0.4895
|
||
11 N :dxx 0.8537 -0.0715 -0.0993 -0.0033 -0.1976 0.2572
|
||
12 N :dyy 0.8537 -0.0715 -0.0993 0.0033 0.1976 0.2572
|
||
13 N :dzz 0.7209 0.1092 -0.1591 -0.0000 -0.0000 -0.1754
|
||
14 N :fxxz -0.0150 -0.3149 0.1063 -0.3487 -0.0318 0.2609
|
||
15 N :fyyz -0.0150 -0.3149 0.1063 0.3487 0.0318 0.2609
|
||
16 N :fzzz -0.0015 -0.3131 -0.3209 0.0000 -0.0000 0.3146
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
|
||
2 N :px -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
|
||
3 N :px 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
|
||
4 N :dxz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
|
||
5 N :dxz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
|
||
6 N :fxxx 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
|
||
7 N :fxyy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
|
||
8 N :fxzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 -0.0000 0.0002
|
||
|
||
Orbital 8
|
||
1 N :px -0.8622
|
||
2 N :px 4.8800
|
||
3 N :px -0.2497
|
||
4 N :dxz 0.0218
|
||
5 N :dxz 0.0155
|
||
6 N :fxxx -0.6818
|
||
7 N :fxyy -0.6818
|
||
8 N :fxzz -0.7296
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
|
||
2 N :py -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
|
||
3 N :py 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
|
||
4 N :dyz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
|
||
5 N :dyz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
|
||
6 N :fxxy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
|
||
7 N :fyyy 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
|
||
8 N :fyzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 0.0000 0.0002
|
||
|
||
Orbital 8
|
||
1 N :py -0.8622
|
||
2 N :py 4.8800
|
||
3 N :py -0.2497
|
||
4 N :dyz 0.0218
|
||
5 N :dyz 0.0155
|
||
6 N :fxxy -0.6818
|
||
7 N :fyyy -0.6818
|
||
8 N :fyzz -0.7296
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0168 0.0596 0.8205
|
||
2 N :dxy 0.6924 0.0066 -0.3952
|
||
3 N :fxyz -0.0119 0.6973 -0.0635
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0006 0.0094 0.0345 0.1469 0.0000 0.3793
|
||
2 N :s -0.0104 0.7290 -0.2450 -0.0657 0.6897 0.0000 1.9945
|
||
3 N :s 0.0027 0.0163 -0.0382 -0.4881 0.6111 -0.0000 -1.1033
|
||
4 N :s -0.0005 -0.0338 -0.1846 1.9887 -5.1065 -0.0000 3.8485
|
||
5 N :pz -0.0030 0.1378 0.7388 -0.3134 -0.0953 -0.0000 0.1138
|
||
6 N :pz 0.0030 -0.0070 -0.1136 -0.4411 -0.7556 -0.0000 -0.0612
|
||
7 N :pz 0.0013 -0.0108 0.3858 0.6522 2.4141 -0.0000 -1.2878
|
||
8 N :dxx 0.0008 0.0021 -0.0077 -0.0574 0.0446 0.0043 -0.1369
|
||
9 N :dyy 0.0008 0.0021 -0.0077 -0.0574 0.0446 -0.0043 -0.1369
|
||
10 N :dzz 0.0009 0.0002 0.0005 -0.0480 0.0656 -0.0000 -0.1311
|
||
11 N :dxx 0.0017 0.0046 -0.0232 -0.3347 0.5089 -0.3681 -1.1091
|
||
12 N :dyy 0.0017 0.0046 -0.0232 -0.3347 0.5089 0.3681 -1.1091
|
||
13 N :dzz 0.0013 0.0012 -0.0153 -0.4289 0.4560 0.0000 -0.6488
|
||
14 N :fxxz -0.0002 0.0003 0.0080 0.0243 0.0445 -0.0048 0.0054
|
||
15 N :fyyz -0.0002 0.0003 0.0080 0.0243 0.0445 0.0048 0.0054
|
||
16 N :fzzz -0.0001 0.0005 0.0070 0.0331 0.0459 0.0000 0.0155
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3934 -0.0124 -0.0000 -0.0000 -0.0464
|
||
2 N :s -1.6958 -0.2229 -0.0000 -0.0000 -0.2365
|
||
3 N :s 0.2089 0.1002 -0.0000 0.0000 0.2387
|
||
4 N :s 2.3868 -0.5337 0.0000 -0.0000 -1.2857
|
||
5 N :pz -0.9891 2.8360 0.0000 0.0000 0.4045
|
||
6 N :pz 1.1913 -4.2701 -0.0000 -0.0000 -0.1378
|
||
7 N :pz -1.3735 -0.5061 -0.0000 0.0000 0.4684
|
||
8 N :dxx 0.0533 -0.0087 -0.0659 -0.4120 -0.1677
|
||
9 N :dyy 0.0533 -0.0087 0.0659 0.4120 -0.1677
|
||
10 N :dzz 0.0342 0.0176 -0.0000 0.0000 0.4379
|
||
11 N :dxx -0.1009 0.1025 0.0173 0.2257 0.3157
|
||
12 N :dyy -0.1009 0.1025 -0.0173 -0.2257 0.3157
|
||
13 N :dzz 0.8203 0.5134 -0.0000 -0.0000 -0.0710
|
||
14 N :fxxz -0.0800 0.1419 0.3519 -0.0639 0.0965
|
||
15 N :fyyz -0.0800 0.1419 -0.3519 0.0639 0.0965
|
||
16 N :fzzz -0.0786 0.3033 0.0000 -0.0000 -0.1404
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
|
||
2 N :px -0.0803 -1.1176 0.3309 4.9140 0.0000 -0.1026 0.8600
|
||
3 N :px 0.1489 1.2585 -0.3806 0.2085 0.0000 0.0565 -0.2965
|
||
4 N :dxz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
|
||
5 N :dxz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
|
||
6 N :fxxx 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
|
||
7 N :fxyy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
|
||
8 N :fxzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
|
||
|
||
Orbital 8
|
||
1 N :px -1.2432
|
||
2 N :px 5.5304
|
||
3 N :px -0.3023
|
||
4 N :dxz 0.1149
|
||
5 N :dxz -0.1636
|
||
6 N :fxxx -0.7662
|
||
7 N :fxyy -0.7662
|
||
8 N :fxzz -0.6012
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
|
||
2 N :py -0.0803 -1.1176 0.3309 4.9140 -0.0000 -0.1026 0.8600
|
||
3 N :py 0.1489 1.2585 -0.3806 0.2085 -0.0000 0.0565 -0.2965
|
||
4 N :dyz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
|
||
5 N :dyz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
|
||
6 N :fxxy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
|
||
7 N :fyyy 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
|
||
8 N :fyzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
|
||
|
||
Orbital 8
|
||
1 N :py -1.2432
|
||
2 N :py 5.5304
|
||
3 N :py -0.3023
|
||
4 N :dyz 0.1149
|
||
5 N :dyz -0.1636
|
||
6 N :fxxy -0.7662
|
||
7 N :fyyy -0.7662
|
||
8 N :fyzz -0.6012
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0086 -0.1318 0.8240
|
||
2 N :dxy 0.7361 0.0345 -0.4515
|
||
3 N :fxyz 0.0097 0.7037 0.1278
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:08 2019
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8183
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8179
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2076571159356178
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2017441807042388
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2631617222127716
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2875823824396235
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2888977224377527
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2893365911610175
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2892490743022620
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2892588739476167
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2892694958882345
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2892664055557930
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2892673301648472
|
||
Iter. 11: Coupled cluster CC2 energy : -109.2892669783891648
|
||
Iter. 12: Coupled cluster CC2 energy : -109.2892669989512910
|
||
Iter. 13: Coupled cluster CC2 energy : -109.2892669956837182
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.289266995684
|
||
Final 2-norm of the CC vector function: 1.04562011D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
|
||
Total MP2 energy: -109.2076571159
|
||
|
||
Total CC2 energy: -109.2892669957
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5529531254 15.0466199451
|
||
2 0.6143413481 16.7170784588
|
||
3 0.6413334696 17.4515714476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.736313870294950
|
||
@@ 1 2 -108.674925647600602
|
||
@@ 1 3 -108.647933526098470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.7634 %
|
||
|
||
Double Excitation Contribution : 24.2366 %
|
||
|
||
||T1||/||T2|| : 1.7680
|
||
|
||
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 | 41 | | -0.846427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.129427 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.136374 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.149404 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.226140 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.149404 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.226140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.174084
|
||
|
||
Printed all double excitations greater than 0.098461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.1962 %
|
||
|
||
Double Excitation Contribution : 43.8038 %
|
||
|
||
||T1||/||T2|| : 1.1327
|
||
|
||
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 | 14 | | 0.506626 |
|
||
| 2 2 | 1 1 | 27 | | 0.340102 |
|
||
| 3 3 | 1 1 | 34 | | 0.340102 |
|
||
| 5 5 | 1 1 | 41 | | -0.211630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.275108 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.471543 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.275108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.149928
|
||
|
||
Printed all double excitations greater than 0.132369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4433 %
|
||
|
||
Double Excitation Contribution : 19.5567 %
|
||
|
||
||T1||/||T2|| : 2.0281
|
||
|
||
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 | 14 | | -0.841527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.120121 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.120123 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.141657 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.242386 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.101416 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.141650 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.101416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
Printed all single excitations greater than 0.179380
|
||
|
||
Printed all double excitations greater than 0.088446
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5085785659 13.8391267579
|
||
2 0.6187846536 16.8379869532
|
||
3 0.6616724866 18.0050242550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.780688429774557
|
||
@@ 1 2 -108.670482342051969
|
||
@@ 1 3 -108.627594509049914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2034 % / 4.4737 %
|
||
|
||
||T1||/||T2|| : 3.7385
|
||
|
||
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 | 41 | | 0.938511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.053519 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.078795 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.079156 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.100451 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.053519 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.078795 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.079156 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.100451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.193208
|
||
|
||
|
||
Printed all double excitations greater than 0.051680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7478 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0388 % / 2.2135 %
|
||
|
||
||T1||/||T2|| : 4.7452
|
||
|
||
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 | 14 | | -0.924485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041928 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041928 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.054360 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.053026 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.054360 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.053026 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.046013 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.075198 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.056002 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.056002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9401
|
||
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
|
||
Printed all double excitations greater than 0.041242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.8807 %
|
||
|
||
Double Excitation Contribution (+/-): 28.3591 % / 1.7601 %
|
||
|
||
||T1||/||T2|| : 1.5232
|
||
|
||
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 | 14 | | -0.300204 |
|
||
| 2 2 | 1 1 | 27 | | -0.532979 |
|
||
| 3 3 | 1 1 | 34 | | -0.532979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.518372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.167189
|
||
|
||
|
||
Printed all double excitations greater than 0.109762
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4526363701 12.3168621741
|
||
2 0.6740442232 18.3416763314
|
||
3 0.7238289394 19.6963873736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.836630625587205
|
||
@@ 2 2 -108.615222772504666
|
||
@@ 2 3 -108.565438056236019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0946 %
|
||
|
||
Double Excitation Contribution : 29.9054 %
|
||
|
||
||T1||/||T2|| : 1.5310
|
||
|
||
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 | 8 | | -0.171361 |
|
||
| 6 5 | 1 1 | 31 | | -0.805295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111727 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.301597 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.252127 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.204458 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.155538 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.155473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.167445
|
||
|
||
Printed all double excitations greater than 0.109372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1781 %
|
||
|
||
Double Excitation Contribution : 7.8219 %
|
||
|
||
||T1||/||T2|| : 3.4329
|
||
|
||
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 | 15 | | 0.957996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061461 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.125105 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.064055 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.087814 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.135074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.192019
|
||
|
||
Printed all double excitations greater than 0.055935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3538 %
|
||
|
||
Double Excitation Contribution : 23.6462 %
|
||
|
||
||T1||/||T2|| : 1.7969
|
||
|
||
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 | 8 | | -0.780287 |
|
||
| 6 5 | 1 1 | 31 | | 0.365542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275362 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.243417 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.118203 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.122634 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.174761
|
||
|
||
Printed all double excitations greater than 0.097255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4107269658 11.1764492705
|
||
2 0.6539650065 17.7952930526
|
||
3 0.6998158061 19.0429567769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.878540029932296
|
||
@@ 2 2 -108.635301989150861
|
||
@@ 2 3 -108.589451189548839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6374 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8464 % / 5.5162 %
|
||
|
||
||T1||/||T2|| : 3.5471
|
||
|
||
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 | 31 | | -0.947668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.062288 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.098521 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.095045 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.118334 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.059524 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.075171 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.057923 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.085249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.192497
|
||
|
||
|
||
Printed all double excitations greater than 0.054268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8343 % / 1.7816 %
|
||
|
||
||T1||/||T2|| : 6.1014
|
||
|
||
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 | 15 | | 0.969394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.054188 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.059149 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.038862 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.041357 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.054334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3677 % / 10.1256 %
|
||
|
||
||T1||/||T2|| : 2.5320
|
||
|
||
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 | 8 | | -0.843975 |
|
||
| 6 5 | 1 1 | 31 | | 0.298466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.228794 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.160938 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.161098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.186018
|
||
|
||
|
||
Printed all double excitations greater than 0.073467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4526371601 12.3168836725
|
||
2 0.6740445614 18.3416855341
|
||
3 0.7238260722 19.6963093526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.836629835536641
|
||
@@ 3 2 -108.615222434313381
|
||
@@ 3 3 -108.565440923454432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0944 %
|
||
|
||
Double Excitation Contribution : 29.9056 %
|
||
|
||
||T1||/||T2|| : 1.5310
|
||
|
||
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 | 8 | | -0.171359 |
|
||
| 7 5 | 1 1 | 31 | | -0.805294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111725 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.252128 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.301598 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | -0.155474 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | -0.155545 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.204458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.167445
|
||
|
||
Printed all double excitations greater than 0.109372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1781 %
|
||
|
||
Double Excitation Contribution : 7.8219 %
|
||
|
||
||T1||/||T2|| : 3.4329
|
||
|
||
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 | 18 | | 0.957996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061460 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.064034 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.125105 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.135074 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.087805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.192019
|
||
|
||
Printed all double excitations greater than 0.055935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.3549 %
|
||
|
||
Double Excitation Contribution : 23.6451 %
|
||
|
||
||T1||/||T2|| : 1.7970
|
||
|
||
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 | 8 | | 0.780284 |
|
||
| 7 5 | 1 1 | 31 | | -0.365556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243398 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.275349 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | -0.105752 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.122633 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.118209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.174763
|
||
|
||
Printed all double excitations greater than 0.097252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4107291140 11.1765077279
|
||
2 0.6539647529 17.7952861512
|
||
3 0.6998106031 19.0428151947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.878537881661430
|
||
@@ 3 2 -108.635302242772411
|
||
@@ 3 3 -108.589456392599374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6376 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8465 % / 5.5160 %
|
||
|
||
||T1||/||T2|| : 3.5472
|
||
|
||
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 | 31 | | 0.947666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.062289 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.118324 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.098522 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.085249 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.075167 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.059526 |
|
||
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.057922 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.095046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.192497
|
||
|
||
|
||
Printed all double excitations greater than 0.054268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8343 % / 1.7817 %
|
||
|
||
||T1||/||T2|| : 6.1013
|
||
|
||
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 | 18 | | 0.969393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.059148 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.054333 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.038863 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.041358 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.054187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
|
||
Printed all double excitations greater than 0.032348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5065 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3675 % / 10.1260 %
|
||
|
||
||T1||/||T2|| : 2.5320
|
||
|
||
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 | 8 | | 0.843960 |
|
||
| 7 5 | 1 1 | 31 | | -0.298482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.161156 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.228780 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.160927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
|
||
Printed all single excitations greater than 0.186018
|
||
|
||
|
||
Printed all double excitations greater than 0.073467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.6523866807 17.7523446233
|
||
2 0.6606789733 17.9779893822
|
||
3 0.7437468513 20.2383813252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.636880314935425
|
||
@@ 4 2 -108.628588022372085
|
||
@@ 4 3 -108.545520144401948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1604 %
|
||
|
||
Double Excitation Contribution : 71.8396 %
|
||
|
||
||T1||/||T2|| : 0.6261
|
||
|
||
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 | 14 | | 0.366288 |
|
||
| 3 2 | 1 1 | 7 | | 0.366292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.439719 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.381757 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.439712 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.381751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.106133
|
||
|
||
Printed all double excitations greater than 0.169516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5151 %
|
||
|
||
Double Excitation Contribution : 72.4849 %
|
||
|
||
||T1||/||T2|| : 0.6161
|
||
|
||
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 | 14 | | -0.361897 |
|
||
| 3 2 | 1 1 | 7 | | 0.361900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.414362 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.414362 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.414357 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.414357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.104910
|
||
|
||
Printed all double excitations greater than 0.170276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0150 %
|
||
|
||
Double Excitation Contribution : 99.9850 %
|
||
|
||
||T1||/||T2|| : 0.0122
|
||
|
||
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 | 18 | | -0.008658 |
|
||
| 3 2 | 5 1 | 11 | | 0.008658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499969 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499948 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002449
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.6596292410 17.9494247129
|
||
2 0.6620567479 18.0154805360
|
||
3 0.7441764187 20.2500704503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.629637754686854
|
||
@@ 4 2 -108.627210247781335
|
||
@@ 4 3 -108.545090576943934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.7132 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0399 % / 39.2470 %
|
||
|
||
||T1||/||T2|| : 1.2175
|
||
|
||
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 | 14 | | -0.533321 |
|
||
| 3 2 | 1 1 | 7 | | 0.533266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.347730 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.254722 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.347761 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.254749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.154549
|
||
|
||
|
||
Printed all double excitations greater than 0.126944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.4491 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0842 % / 36.4667 %
|
||
|
||
||T1||/||T2|| : 1.2896
|
||
|
||
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 | 14 | | 0.545809 |
|
||
| 3 2 | 1 1 | 7 | | 0.545802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.317068 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.267546 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.317072 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.267550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.158049
|
||
|
||
|
||
Printed all double excitations greater than 0.122558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9837 %
|
||
|
||
||T1||/||T2|| : 0.0128
|
||
|
||
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 | 18 | | 0.008006 |
|
||
| 3 2 | 5 1 | 11 | | 0.008006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460221 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537055 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459965 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.536690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002551
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3191963912 8.6857756398
|
||
2 0.3520587262 9.5800052625
|
||
3 0.4163606844 11.3297505543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.970070604468461
|
||
@@ 5 2 -108.937208269505348
|
||
@@ 5 3 -108.872906311241437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3662 %
|
||
|
||
Double Excitation Contribution : 3.6338 %
|
||
|
||
||T1||/||T2|| : 5.1497
|
||
|
||
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 | 29 | | -0.691047 |
|
||
| 7 3 | 1 1 | 37 | | 0.691047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.039747 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.052569 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.039747 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.052569 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052923 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7795 %
|
||
|
||
Double Excitation Contribution : 5.2205 %
|
||
|
||
||T1||/||T2|| : 4.2609
|
||
|
||
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 | 15 | | 0.722890 |
|
||
| 6 2 | 1 1 | 29 | | -0.450459 |
|
||
| 7 3 | 1 1 | 37 | | -0.450459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082083 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080218 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194709
|
||
|
||
Printed all double excitations greater than 0.045697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6356 %
|
||
|
||
Double Excitation Contribution : 7.3644 %
|
||
|
||
||T1||/||T2|| : 3.5467
|
||
|
||
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 | | 0.197074 |
|
||
| 5 1 | 1 2 | 15 | | 0.932358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.123047 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.115045 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.115045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.192495
|
||
|
||
Printed all double excitations greater than 0.054275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1851633893 5.0385521286
|
||
2 0.2390783021 6.5056515348
|
||
3 0.3180618789 8.6549039883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.104103606357612
|
||
@@ 5 2 -109.050188693582086
|
||
@@ 5 3 -108.971205116820485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2921 % / 0.5333 %
|
||
|
||
||T1||/||T2|| : 10.9618
|
||
|
||
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 | 29 | | 0.684636 |
|
||
| 7 3 | 1 1 | 37 | | 0.684636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020816 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018911 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.020816 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 0.6395 %
|
||
|
||
||T1||/||T2|| : 10.7267
|
||
|
||
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 | 29 | | 0.698147 |
|
||
| 7 3 | 1 1 | 37 | | -0.698147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.021743 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.021962 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.021743 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.021962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5032 % / 1.0422 %
|
||
|
||
||T1||/||T2|| : 7.9817
|
||
|
||
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 | 15 | | 0.959751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043133 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043133 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.035774 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.035774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.024863
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2717963856 7.3959558755
|
||
2 0.4056443996 11.0381456094
|
||
3 0.6158761951 16.7588437716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.017470610082455
|
||
@@ 6 2 -108.883622596109404
|
||
@@ 6 3 -108.673390800549925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1147 %
|
||
|
||
Double Excitation Contribution : 6.8853 %
|
||
|
||
||T1||/||T2|| : 3.6775
|
||
|
||
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 | 9 | | 0.949317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131121 |
|
||
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.055431 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.109292 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.192992
|
||
|
||
Printed all double excitations greater than 0.052480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6258 %
|
||
|
||
Double Excitation Contribution : 3.3742 %
|
||
|
||
||T1||/||T2|| : 5.3513
|
||
|
||
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 | 17 | | 0.972667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 |
|
||
| 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.040266 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.043505 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.041876 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.047894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196597
|
||
|
||
Printed all double excitations greater than 0.036738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6495 %
|
||
|
||
Double Excitation Contribution : 22.3505 %
|
||
|
||
||T1||/||T2|| : 1.8639
|
||
|
||
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 | | -0.804298 |
|
||
| 6 1 | 1 2 | 9 | | 0.285823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.311363 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.223688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.176238
|
||
|
||
Printed all double excitations greater than 0.094553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366746369 6.4402444770
|
||
2 0.3627972776 9.8722161120
|
||
3 0.6074202800 16.5287466159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.052592358799970
|
||
@@ 6 2 -108.926469718052388
|
||
@@ 6 3 -108.681846715687485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5844 % / 1.3119 %
|
||
|
||
||T1||/||T2|| : 7.1925
|
||
|
||
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 | 9 | | 0.969648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040914 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052592 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.033611 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
|
||
Printed all double excitations greater than 0.027542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 0.7481 %
|
||
|
||
||T1||/||T2|| : 10.0065
|
||
|
||
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 | 17 | | 0.977709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.020584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7381 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0529 % / 4.2090 %
|
||
|
||
||T1||/||T2|| : 4.2432
|
||
|
||
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 | | -0.921497 |
|
||
| 6 1 | 1 2 | 9 | | 0.245186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074510 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.123638 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.072300 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.194667
|
||
|
||
|
||
Printed all double excitations greater than 0.045878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2717963856 7.3959558755
|
||
2 0.4056443996 11.0381456094
|
||
3 0.6158761951 16.7588437716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.017470610082455
|
||
@@ 7 2 -108.883622596109404
|
||
@@ 7 3 -108.673390800549925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1147 %
|
||
|
||
Double Excitation Contribution : 6.8853 %
|
||
|
||
||T1||/||T2|| : 3.6775
|
||
|
||
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 | 9 | | 0.949317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.109292 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058773 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131121 |
|
||
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.055431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.192992
|
||
|
||
Printed all double excitations greater than 0.052480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6258 %
|
||
|
||
Double Excitation Contribution : 3.3742 %
|
||
|
||
||T1||/||T2|| : 5.3513
|
||
|
||
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 | 20 | | 0.972667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 |
|
||
| 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.040266 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.041876 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.047894 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.043505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196597
|
||
|
||
Printed all double excitations greater than 0.036738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6495 %
|
||
|
||
Double Excitation Contribution : 22.3505 %
|
||
|
||
||T1||/||T2|| : 1.8639
|
||
|
||
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 | | -0.804298 |
|
||
| 7 1 | 1 2 | 9 | | 0.285823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.223688 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.311363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.176238
|
||
|
||
Printed all double excitations greater than 0.094553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2366746369 6.4402444770
|
||
2 0.3627972776 9.8722161120
|
||
3 0.6074202800 16.5287466159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.052592358799970
|
||
@@ 7 2 -108.926469718052402
|
||
@@ 7 3 -108.681846715687485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5844 % / 1.3119 %
|
||
|
||
||T1||/||T2|| : 7.1925
|
||
|
||
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 | 9 | | 0.969648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041218 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052592 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.033611 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
|
||
Printed all double excitations greater than 0.027542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 0.7481 %
|
||
|
||
||T1||/||T2|| : 10.0065
|
||
|
||
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 | 20 | | 0.977709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.020584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7381 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0529 % / 4.2090 %
|
||
|
||
||T1||/||T2|| : 4.2432
|
||
|
||
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 | | -0.921497 |
|
||
| 7 1 | 1 2 | 9 | | 0.245186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.072300 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.123638 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074510 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.194667
|
||
|
||
|
||
Printed all double excitations greater than 0.045878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2854136193 7.7664996536
|
||
2 0.3191966068 8.6857815068
|
||
3 0.8750110313 23.8102613620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.003853376379865
|
||
@@ 8 2 -108.970070388859639
|
||
@@ 8 3 -108.414255964334174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0236 %
|
||
|
||
Double Excitation Contribution : 2.9764 %
|
||
|
||
||T1||/||T2|| : 5.7094
|
||
|
||
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 | 15 | | 0.692492 |
|
||
| 7 2 | 1 1 | 7 | | -0.692489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.047146 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.043158 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043163 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197001
|
||
|
||
Printed all double excitations greater than 0.034505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3664 %
|
||
|
||
Double Excitation Contribution : 3.6336 %
|
||
|
||
||T1||/||T2|| : 5.1498
|
||
|
||
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 | 15 | | 0.691048 |
|
||
| 7 2 | 1 1 | 7 | | 0.691048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.042525 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.049784 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.049788 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042519 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.052918 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1033 %
|
||
|
||
Double Excitation Contribution : 12.8967 %
|
||
|
||
||T1||/||T2|| : 2.5988
|
||
|
||
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 | 16 | | 0.655218 |
|
||
| 7 2 | 2 1 | 8 | | 0.655156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.123163 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.142706 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.142690 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.123186 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.071835 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.071828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.186658
|
||
|
||
Printed all double excitations greater than 0.071824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2390761279 6.5055923725
|
||
2 0.2811553734 7.6506268882
|
||
3 0.8733491574 23.7650394705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.050190867755234
|
||
@@ 8 2 -109.008111622288567
|
||
@@ 8 3 -108.415917838320311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2221 % / 0.6396 %
|
||
|
||
||T1||/||T2|| : 10.7261
|
||
|
||
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 | 15 | | 0.698150 |
|
||
| 7 2 | 1 1 | 7 | | 0.698145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.020115 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023594 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.023596 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.020114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 0.8671 %
|
||
|
||
||T1||/||T2|| : 9.3535
|
||
|
||
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 | 15 | | 0.698913 |
|
||
| 7 2 | 1 1 | 7 | | -0.698897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.027362 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027366 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026145 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7934 % / 2.8279 %
|
||
|
||
||T1||/||T2|| : 5.1589
|
||
|
||
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 | 16 | | 0.687123 |
|
||
| 7 2 | 2 1 | 8 | | 0.687126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.056373 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.066394 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.066393 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.056376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
|
||
Printed all double excitations greater than 0.038060
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2892669956837182
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7012115950142572
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9869574084821409
|
||
Iter. 3: Coupled cluster CCSD energy : -108.9919696730357401
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0045127543848338
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0143159036580300
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0191918557706003
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0203417114675517
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0208732238036475
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0210157450664923
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0209207123714208
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0209525945092395
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0209530568023268
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0209533962026143
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0209532923627620
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0209540544630187
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0209543462875956
|
||
Iter. 17: Coupled cluster CCSD energy : -109.0209546684285442
|
||
Iter. 18: Coupled cluster CCSD energy : -109.0209544452136754
|
||
Iter. 19: Coupled cluster CCSD energy : -109.0209546186105598
|
||
Iter. 20: Coupled cluster CCSD energy : -109.0209546564789207
|
||
Iter. 21: Coupled cluster CCSD energy : -109.0209546675653627
|
||
Iter. 22: Coupled cluster CCSD energy : -109.0209546695381562
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.020954669538
|
||
Final 2-norm of the CC vector function: 7.16736968D-09
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
|
||
Total RSTAR energy: -109.2892669957
|
||
|
||
Total CCSD energy: -109.0209546695
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.1914082329 5.2084829674
|
||
2 0.3563277732 9.6961719425
|
||
3 0.3828265818 10.4172412031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829546436602556
|
||
@@ 1 2 -108.664626896291253
|
||
@@ 1 3 -108.638128087738068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9172 %
|
||
|
||
Double Excitation Contribution : 99.0828 %
|
||
|
||
||T1||/||T2|| : 0.0962
|
||
|
||
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 | 27 | | -0.062247 |
|
||
| 2 2 | 2 1 | 28 | | 0.019470 |
|
||
| 3 3 | 1 1 | 34 | | -0.062248 |
|
||
| 3 3 | 2 1 | 35 | | 0.019470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403376 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.219706 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403379 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.705130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9378
|
||
|
||
Printed all single excitations greater than 0.019154
|
||
|
||
Printed all double excitations greater than 0.199081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7429 %
|
||
|
||
Double Excitation Contribution : 99.2571 %
|
||
|
||
||T1||/||T2|| : 0.0865
|
||
|
||
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 | 27 | | 0.055044 |
|
||
| 2 2 | 2 1 | 28 | | -0.020548 |
|
||
| 3 3 | 1 1 | 34 | | 0.055020 |
|
||
| 3 3 | 2 1 | 35 | | -0.020541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.286599 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.213354 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.286487 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.537717 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.288663 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.537733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.017238
|
||
|
||
Printed all double excitations greater than 0.199256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3648 %
|
||
|
||
Double Excitation Contribution : 97.6352 %
|
||
|
||
||T1||/||T2|| : 0.1556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 2 | 17 | | 0.032789 |
|
||
| 5 5 | 1 1 | 41 | | 0.142782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.325193 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.325198 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | 0.567524 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | 0.567525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
Printed all single excitations greater than 0.030756
|
||
|
||
Printed all double excitations greater than 0.197621
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.3347937720 9.1102019597
|
||
2 0.3887364379 10.5780565695
|
||
3 0.5061121526 13.7720122371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.686160897585935
|
||
@@ 1 2 -108.632218231588368
|
||
@@ 1 3 -108.514842516960215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1398 % / 96.7696 %
|
||
|
||
||T1||/||T2|| : 0.1786
|
||
|
||
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 | 41 | | -0.166416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.678556 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.678556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.035161
|
||
|
||
|
||
Printed all double excitations greater than 0.196885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3213 %
|
||
|
||
Double Excitation Contribution (+/-): 64.5822 % / 30.0965 %
|
||
|
||
||T1||/||T2|| : 0.2371
|
||
|
||
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 | 41 | | 0.217470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.289967 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.378328 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.289967 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.378328 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.046136
|
||
|
||
|
||
Printed all double excitations greater than 0.194606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9882 % / 4.4649 %
|
||
|
||
||T1||/||T2|| : 4.1639
|
||
|
||
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 | 41 | | 0.943916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.079825 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064043 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.079825 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064043 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.078157 |
|
||
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.078553 |
|
||
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.078553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.194470
|
||
|
||
|
||
Printed all double excitations greater than 0.046704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.3070618694 8.3555785035
|
||
2 0.3390426650 9.2258202196
|
||
3 0.3935773086 10.7097833606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.713892800173099
|
||
@@ 2 2 -108.681912004583680
|
||
@@ 2 3 -108.627377360939363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7099 %
|
||
|
||
Double Excitation Contribution : 90.2901 %
|
||
|
||
||T1||/||T2|| : 0.3279
|
||
|
||
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 | 8 | | -0.095551 |
|
||
| 6 5 | 1 1 | 31 | | -0.290732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.712793 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.201234 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.531874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.062321
|
||
|
||
Printed all double excitations greater than 0.190042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0228 %
|
||
|
||
Double Excitation Contribution : 99.9772 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.004926 |
|
||
| 1 2 | 8 1 | 22 | | 0.006877 |
|
||
| 2 1 | 5 2 | 12 | | 0.009212 |
|
||
| 4 3 | 1 1 | 28 | | 0.004928 |
|
||
| 4 3 | 2 1 | 29 | | 0.006877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462932 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462954 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.462951 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.462953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.003021
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8938 %
|
||
|
||
Double Excitation Contribution : 97.1062 %
|
||
|
||
||T1||/||T2|| : 0.1726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.043425 |
|
||
| 6 5 | 1 1 | 31 | | 0.157957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.386446 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.810592 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.266879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.034022
|
||
|
||
Printed all double excitations greater than 0.197085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.2557639922 6.9596922600
|
||
2 0.3246658445 8.8346070345
|
||
3 0.3523291028 9.5873625848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.765190677296545
|
||
@@ 2 2 -108.696288825040185
|
||
@@ 2 3 -108.668625566732999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5027 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8990 % / 95.5984 %
|
||
|
||
||T1||/||T2|| : 0.1235
|
||
|
||
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 | 8 | | 0.112795 |
|
||
| 2 1 | 2 2 | 9 | | -0.032335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625050 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.218781 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.644353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
|
||
Printed all single excitations greater than 0.024517
|
||
|
||
|
||
Printed all double excitations greater than 0.198492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4017 %
|
||
|
||
Double Excitation Contribution (+/-): 26.1789 % / 47.4194 %
|
||
|
||
||T1||/||T2|| : 0.5989
|
||
|
||
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 | 31 | | 0.502033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.259529 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.502100 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.508951 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.300065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.102765
|
||
|
||
|
||
Printed all double excitations greater than 0.171579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7631 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9942 % / 89.2427 %
|
||
|
||
||T1||/||T2|| : 0.1977
|
||
|
||
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 | 8 | | -0.043652 |
|
||
| 6 5 | 1 1 | 31 | | -0.184484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.201742 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.219362 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.588002 |
|
||
| 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.206650 |
|
||
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.552761 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.226509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
|
||
Printed all single excitations greater than 0.038797
|
||
|
||
|
||
Printed all double excitations greater than 0.196201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.3070617418 8.3555750331
|
||
2 0.3390426576 9.2258200198
|
||
3 0.3935772743 10.7097824260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.713892927708699
|
||
@@ 3 2 -108.681912011926570
|
||
@@ 3 3 -108.627377395287070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7099 %
|
||
|
||
Double Excitation Contribution : 90.2901 %
|
||
|
||
||T1||/||T2|| : 0.3279
|
||
|
||
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 | 8 | | -0.095551 |
|
||
| 7 5 | 1 1 | 31 | | -0.290732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.201234 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.712793 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.531875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.062321
|
||
|
||
Printed all double excitations greater than 0.190042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0228 %
|
||
|
||
Double Excitation Contribution : 99.9772 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | 0.004928 |
|
||
| 1 3 | 8 1 | 25 | | 0.006877 |
|
||
| 3 1 | 5 2 | 12 | | -0.009212 |
|
||
| 4 2 | 1 1 | 15 | | -0.004926 |
|
||
| 4 2 | 2 1 | 16 | | -0.006877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462939 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462962 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.462941 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.462946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.003021
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8939 %
|
||
|
||
Double Excitation Contribution : 97.1061 %
|
||
|
||
||T1||/||T2|| : 0.1726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.043425 |
|
||
| 7 5 | 1 1 | 31 | | 0.157960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.386446 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266878 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.034023
|
||
|
||
Printed all double excitations greater than 0.197085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.2557639970 6.9596923883
|
||
2 0.3246658467 8.8346070943
|
||
3 0.3302985884 8.9878817930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.765190672580587
|
||
@@ 3 2 -108.696288822841737
|
||
@@ 3 3 -108.690656081137007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5027 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8990 % / 95.5984 %
|
||
|
||
||T1||/||T2|| : 0.1235
|
||
|
||
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 | 8 | | -0.112795 |
|
||
| 3 1 | 2 2 | 9 | | 0.032336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625050 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.218781 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.644353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
|
||
Printed all single excitations greater than 0.024517
|
||
|
||
|
||
Printed all double excitations greater than 0.198492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4017 %
|
||
|
||
Double Excitation Contribution (+/-): 26.1789 % / 47.4194 %
|
||
|
||
||T1||/||T2|| : 0.5989
|
||
|
||
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 | 31 | | -0.502033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.508944 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.259536 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.502100 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.300072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.102765
|
||
|
||
|
||
Printed all double excitations greater than 0.171579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 99.6837 %
|
||
|
||
||T1||/||T2|| : 0.0426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.024721 |
|
||
| 1 3 | 8 1 | 25 | | -0.009397 |
|
||
| 3 1 | 5 2 | 12 | | -0.018822 |
|
||
| 4 2 | 1 1 | 15 | | 0.024720 |
|
||
| 4 2 | 2 1 | 16 | | 0.009397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.479786 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.479785 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.479788 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.479783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.008516
|
||
|
||
|
||
Printed all double excitations greater than 0.199819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.2600129814 7.0753131377
|
||
2 0.3202365260 8.7140791461
|
||
3 0.3374162486 9.1815631792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.760941688092672
|
||
@@ 4 2 -108.700718143573653
|
||
@@ 4 3 -108.683538420944927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0187 %
|
||
|
||
Double Excitation Contribution : 99.9813 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
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 | 18 | | -0.009674 |
|
||
| 3 2 | 5 1 | 11 | | 0.009674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.494140 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.494140 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.494140 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.494140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.002736
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2107 %
|
||
|
||
Double Excitation Contribution : 97.7893 %
|
||
|
||
||T1||/||T2|| : 0.1504
|
||
|
||
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 | 14 | | 0.099707 |
|
||
| 3 2 | 1 1 | 7 | | 0.099707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.224966 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.461766 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.445209 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461766 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.445209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.029737
|
||
|
||
Printed all double excitations greater than 0.197777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0264 %
|
||
|
||
Double Excitation Contribution : 99.9736 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
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 | 14 | | 0.009874 |
|
||
| 2 3 | 5 1 | 18 | | 0.004962 |
|
||
| 3 2 | 1 1 | 7 | | 0.009874 |
|
||
| 3 2 | 5 1 | 11 | | 0.004962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482167 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.506255 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.482167 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.506255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.003251
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.1928101410 5.2466308260
|
||
2 0.2549647529 6.9379438515
|
||
3 0.3507013559 9.5430693390
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.828144528551505
|
||
@@ 4 2 -108.765989916625145
|
||
@@ 4 3 -108.670253313613657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0639 % / 99.7733 %
|
||
|
||
||T1||/||T2|| : 0.0404
|
||
|
||
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 | 14 | | 0.025743 |
|
||
| 2 3 | 5 1 | 18 | | 0.009357 |
|
||
| 3 2 | 1 1 | 7 | | 0.025743 |
|
||
| 3 2 | 5 1 | 11 | | 0.009357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486577 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485706 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486577 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.008071
|
||
|
||
|
||
Printed all double excitations greater than 0.199837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1420 % / 99.3263 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
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 | 14 | | 0.050211 |
|
||
| 3 2 | 1 1 | 7 | | -0.050211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489936 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483145 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489936 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.483145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.014583
|
||
|
||
|
||
Printed all double excitations greater than 0.199468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5156 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0118 % / 84.4726 %
|
||
|
||
||T1||/||T2|| : 0.2175
|
||
|
||
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 | 14 | | -0.142085 |
|
||
| 2 3 | 2 1 | 15 | | 0.044838 |
|
||
| 3 2 | 1 1 | 7 | | 0.142086 |
|
||
| 3 2 | 2 1 | 8 | | -0.044838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.278412 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.401209 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.221765 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.201123 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.404789 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.401209 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.221763 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.201124 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.404789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.042500
|
||
|
||
|
||
Printed all double excitations greater than 0.195432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.1798914709 4.8950959297
|
||
2 0.2441689237 6.6441743960
|
||
3 0.5514963530 15.0069791532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.841063198675428
|
||
@@ 5 2 -108.776785745800183
|
||
@@ 5 3 -108.469458316491071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0568 %
|
||
|
||
Double Excitation Contribution : 5.9432 %
|
||
|
||
||T1||/||T2|| : 3.9782
|
||
|
||
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 | 29 | | -0.681102 |
|
||
| 7 3 | 1 1 | 37 | | 0.681102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.108541 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.108541 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064892 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.193966
|
||
|
||
Printed all double excitations greater than 0.048757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4533 %
|
||
|
||
Double Excitation Contribution : 5.5467 %
|
||
|
||
||T1||/||T2|| : 4.1266
|
||
|
||
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 | 15 | | 0.742321 |
|
||
| 6 2 | 1 1 | 29 | | -0.432584 |
|
||
| 7 3 | 1 1 | 37 | | -0.432584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079258 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064854 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194374
|
||
|
||
Printed all double excitations greater than 0.047103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0810 %
|
||
|
||
Double Excitation Contribution : 11.9190 %
|
||
|
||
||T1||/||T2|| : 2.7184
|
||
|
||
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 | | 0.371534 |
|
||
| 5 1 | 1 2 | 15 | | 0.548631 |
|
||
| 5 1 | 2 2 | 16 | | 0.319706 |
|
||
| 6 2 | 1 1 | 29 | | 0.377010 |
|
||
| 7 3 | 1 1 | 37 | | 0.377010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.146956 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.104498 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.104498 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.134832 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.134832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.187703
|
||
|
||
Printed all double excitations greater than 0.069048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 -0.0103869943 -0.2826444921
|
||
2 0.0861205377 2.3434590390
|
||
3 0.2074460645 5.6448945626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.031341663817486
|
||
@@ 5 2 -108.934834131864719
|
||
@@ 5 3 -108.813508605087492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.2826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1471 % / 0.3940 %
|
||
|
||
||T1||/||T2|| : 13.5581
|
||
|
||
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 | 29 | | 0.686989 |
|
||
| 7 3 | 1 1 | 37 | | 0.686989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004413 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005013 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004413 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005013 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009918 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005894 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005028 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009918 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005894 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005028 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004922 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003905 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003582 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003222 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006364 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005010 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003948 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003641 |
|
||
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004107 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006078 |
|
||
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004107 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003905 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005010 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003948 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003641 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003489 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003904 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003226 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007293 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004922 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004768 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008557 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003724 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006078 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003582 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006364 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003222 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004570 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004570 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008616 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003284 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003155 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003609 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003609 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006238 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011679 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006956 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004189 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011679 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004189 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003418 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003076 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003080 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003406 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008077 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004869 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005886 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004715 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004402 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012089 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010902 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012089 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007871 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004402 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004650 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008616 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011679 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003406 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003609 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006238 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004189 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003284 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003155 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011679 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006956 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004189 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003076 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003080 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003418 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003609 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012089 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008077 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005886 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004869 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007871 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004402 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010902 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004715 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004402 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004650 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007293 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004768 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008557 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003724 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003489 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003904 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0802 % / 0.6246 %
|
||
|
||
||T1||/||T2|| : 11.8699
|
||
|
||
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 | 29 | | 0.698628 |
|
||
| 7 3 | 1 1 | 37 | | -0.698628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.025210 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.025210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.016790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0963 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1253 % / 0.7784 %
|
||
|
||
||T1||/||T2|| : 10.4718
|
||
|
||
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 | 15 | | 0.960544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026490 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1709337405 4.6513436877
|
||
2 0.2692666035 7.3271170019
|
||
3 0.5228769753 14.2282062699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.850020929019436
|
||
@@ 6 2 -108.751688066068454
|
||
@@ 6 3 -108.498077694222076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4103 %
|
||
|
||
Double Excitation Contribution : 5.5897 %
|
||
|
||
||T1||/||T2|| : 4.1098
|
||
|
||
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 | 9 | | 0.962437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105179 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056285 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056853 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.050605 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194330
|
||
|
||
Printed all double excitations greater than 0.047285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5244 %
|
||
|
||
Double Excitation Contribution : 4.4756 %
|
||
|
||
||T1||/||T2|| : 4.6199
|
||
|
||
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 | 17 | | 0.964671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.047453 |
|
||
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.043142 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.062247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195473
|
||
|
||
Printed all double excitations greater than 0.042311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5581 %
|
||
|
||
Double Excitation Contribution : 45.4419 %
|
||
|
||
||T1||/||T2|| : 1.0957
|
||
|
||
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 | | -0.714475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491028 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.183251 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.136000 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.311983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.147727
|
||
|
||
Printed all double excitations greater than 0.134821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1220480868 3.3210973809
|
||
2 0.2196020861 5.9756767379
|
||
3 0.5418925418 14.7456461543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.898906582778793
|
||
@@ 6 2 -108.801352583448420
|
||
@@ 6 3 -108.479062127780566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 0.9811 %
|
||
|
||
||T1||/||T2|| : 9.4978
|
||
|
||
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 | 9 | | 0.973278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023749 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032612 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031987 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.021582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1008 % / 0.8823 %
|
||
|
||
||T1||/||T2|| : 10.0361
|
||
|
||
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 | 17 | | 0.969845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 9.2324 %
|
||
|
||
||T1||/||T2|| : 3.1139
|
||
|
||
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 | | -0.933876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133581 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.084733 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.196544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.190422
|
||
|
||
|
||
Printed all double excitations greater than 0.061151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.1709337405 4.6513436877
|
||
2 0.2692666035 7.3271170019
|
||
3 0.5228769753 14.2282062699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.850020929019436
|
||
@@ 7 2 -108.751688066068439
|
||
@@ 7 3 -108.498077694222076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4103 %
|
||
|
||
Double Excitation Contribution : 5.5897 %
|
||
|
||
||T1||/||T2|| : 4.1098
|
||
|
||
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 | 9 | | 0.962437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056285 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056853 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105179 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.050605 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.194330
|
||
|
||
Printed all double excitations greater than 0.047285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5244 %
|
||
|
||
Double Excitation Contribution : 4.4756 %
|
||
|
||
||T1||/||T2|| : 4.6199
|
||
|
||
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 | 20 | | 0.964671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 |
|
||
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.043142 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.047453 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.062247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195473
|
||
|
||
Printed all double excitations greater than 0.042311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.5581 %
|
||
|
||
Double Excitation Contribution : 45.4419 %
|
||
|
||
||T1||/||T2|| : 1.0957
|
||
|
||
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 | | -0.714475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.183251 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491028 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.136000 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.311983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.147727
|
||
|
||
Printed all double excitations greater than 0.134821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.1220480868 3.3210973809
|
||
2 0.2196020861 5.9756767379
|
||
3 0.5418925418 14.7456461543
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.898906582778793
|
||
@@ 7 2 -108.801352583448420
|
||
@@ 7 3 -108.479062127780566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1153 % / 0.9811 %
|
||
|
||
||T1||/||T2|| : 9.4978
|
||
|
||
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 | 9 | | 0.973278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032612 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031987 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023749 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.021582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1008 % / 0.8823 %
|
||
|
||
||T1||/||T2|| : 10.0361
|
||
|
||
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 | 20 | | 0.969845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 9.2324 %
|
||
|
||
||T1||/||T2|| : 3.1139
|
||
|
||
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 | | -0.933876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133581 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.084733 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.196544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.190422
|
||
|
||
|
||
Printed all double excitations greater than 0.061151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.1559017439 4.2423022530
|
||
2 0.1798914743 4.8950960233
|
||
3 0.7856978004 21.3799247192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.865052925612105
|
||
@@ 8 2 -108.841063195238675
|
||
@@ 8 3 -108.235256869154284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9463 %
|
||
|
||
Double Excitation Contribution : 4.0537 %
|
||
|
||
||T1||/||T2|| : 4.8651
|
||
|
||
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 | 15 | | 0.687694 |
|
||
| 7 2 | 1 1 | 7 | | -0.687694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.052687 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044196 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.044196 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.052687 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.044700 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.044700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
Printed all double excitations greater than 0.040267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0568 %
|
||
|
||
Double Excitation Contribution : 5.9432 %
|
||
|
||
||T1||/||T2|| : 3.9782
|
||
|
||
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 | 15 | | 0.681103 |
|
||
| 7 2 | 1 1 | 7 | | 0.681102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.055003 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.059328 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.059328 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.055003 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064892 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064892 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.059071 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.059071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193966
|
||
|
||
Printed all double excitations greater than 0.048757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.1610 %
|
||
|
||
Double Excitation Contribution : 28.8390 %
|
||
|
||
||T1||/||T2|| : 1.5708
|
||
|
||
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 | 16 | | 0.590488 |
|
||
| 7 2 | 2 1 | 8 | | 0.590484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.218073 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137287 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137286 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.218074 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.199937 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.199938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.168714
|
||
|
||
Printed all double excitations greater than 0.107404
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.0861205609 2.3434596699
|
||
2 0.1294182339 3.5216492873
|
||
3 0.7167385209 19.5034472697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.934834108679340
|
||
@@ 8 2 -108.891536435605758
|
||
@@ 8 3 -108.304216148658114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0802 % / 0.6246 %
|
||
|
||
||T1||/||T2|| : 11.8699
|
||
|
||
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 | 15 | | 0.698628 |
|
||
| 7 2 | 1 1 | 7 | | 0.698628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.018310 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.018310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.016790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 1.0593 %
|
||
|
||
||T1||/||T2|| : 9.2603
|
||
|
||
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 | 15 | | 0.698207 |
|
||
| 7 2 | 1 1 | 7 | | -0.698207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.025008 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.025008 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031602 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031602 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.023326 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198844
|
||
|
||
|
||
Printed all double excitations greater than 0.021473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9450 % / 94.9987 %
|
||
|
||
||T1||/||T2|| : 0.2056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 23 | | 0.042356 |
|
||
| 6 3 | 2 1 | 16 | | -0.071061 |
|
||
| 7 2 | 2 1 | 8 | | -0.071061 |
|
||
| 8 1 | 1 2 | 4 | | -0.163694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.657014 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.657015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.040281
|
||
|
||
|
||
Printed all double excitations greater than 0.195902
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.0209546695381562
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1274645891489570
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0853612950292728
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0884088785104638
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0920467521203392
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0941684155181264
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0962720539421440
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0976266773974999
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0977736218325589
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0977955080395958
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0977844988028806
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0977955421106600
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0978002144905332
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0978063799575466
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0978093254276473
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0978105163879093
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0978109193697634
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0978109757741379
|
||
Iter. 18: Coupled cluster CC3 energy : -109.0978109291577027
|
||
Iter. 19: Coupled cluster CC3 energy : -109.0978109513708176
|
||
Iter. 20: Coupled cluster CC3 energy : -109.0978109508037903
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.097810950804
|
||
Final 2-norm of the CC vector function: 1.97326477D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
|
||
Total RSTAR energy: -109.0209546695
|
||
|
||
Total CC3 energy: -109.0978109508
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.382827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1348173176 3.6685658280
|
||
2 0.2166835247 5.8962586437
|
||
3 0.2631397870 7.1603978437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.962993633181568
|
||
@@ 1 2 -108.881127426064211
|
||
@@ 1 3 -108.834671163851908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6579 %
|
||
|
||
Double Excitation Contribution : 99.3421 %
|
||
|
||
||T1||/||T2|| : 0.0814
|
||
|
||
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 | 27 | | -0.051902 |
|
||
| 2 2 | 2 1 | 28 | | 0.017441 |
|
||
| 3 3 | 1 1 | 34 | | -0.051900 |
|
||
| 3 3 | 2 1 | 35 | | 0.017440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402463 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243734 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402465 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.223164 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.223166 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.665820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.016222
|
||
|
||
Printed all double excitations greater than 0.199341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0239 %
|
||
|
||
Double Excitation Contribution : 99.9761 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 31 | | -0.010925 |
|
||
| 3 3 | 5 1 | 38 | | -0.010925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283925 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567851 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283924 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283932 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567852 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.003090
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4359 %
|
||
|
||
Double Excitation Contribution : 98.5641 %
|
||
|
||
||T1||/||T2|| : 0.1207
|
||
|
||
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 | 27 | | 0.078696 |
|
||
| 2 2 | 2 1 | 28 | | -0.026204 |
|
||
| 3 3 | 1 1 | 34 | | -0.078697 |
|
||
| 3 3 | 2 1 | 35 | | 0.026203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.221333 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.221333 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.559577 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.559579 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.204452 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.204454 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.242497 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.242490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.023966
|
||
|
||
Printed all double excitations greater than 0.198559
|
||
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= 0.263140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139364 3.792300
|
||
2 0.220848 6.009574
|
||
3 0.268368 7.302663
|
||
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= 0.268368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139187 3.787477
|
||
2 0.220674 6.004843
|
||
3 0.268155 7.296858
|
||
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= 0.268155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139195 3.787694
|
||
2 0.220681 6.005037
|
||
3 0.268163 7.297087
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.829647917514237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6862 %
|
||
|
||
Double Excitation Contribution : 99.3138 %
|
||
|
||
||T1||/||T2|| : 0.0831
|
||
|
||
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 | 27 | | -0.053323 |
|
||
| 2 2 | 2 1 | 28 | | 0.017724 |
|
||
| 3 3 | 1 1 | 34 | | -0.053323 |
|
||
| 3 3 | 2 1 | 35 | | 0.017724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402925 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243314 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402925 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.222191 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.222191 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.016567
|
||
|
||
Printed all double excitations greater than 0.199313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0239 %
|
||
|
||
Double Excitation Contribution : 99.9761 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 31 | | -0.010938 |
|
||
| 3 3 | 5 1 | 38 | | -0.010938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283928 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567855 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283928 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567855 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.003094
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6139 %
|
||
|
||
Double Excitation Contribution : 98.3861 %
|
||
|
||
||T1||/||T2|| : 0.1281
|
||
|
||
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 | 27 | | 0.083774 |
|
||
| 2 2 | 2 1 | 28 | | -0.027283 |
|
||
| 3 3 | 1 1 | 34 | | -0.083774 |
|
||
| 3 3 | 2 1 | 35 | | 0.027283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.223856 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.223856 |
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.566668 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.566667 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.200443 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.200442 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.224444 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.224445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.025408
|
||
|
||
Printed all double excitations greater than 0.198380
|
||
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= 0.220681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140872 3.833336
|
||
2 0.222231 6.047204
|
||
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= 0.222231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140817 3.831819
|
||
2 0.222181 6.045846
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.875630182921171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6972 %
|
||
|
||
Double Excitation Contribution : 99.3028 %
|
||
|
||
||T1||/||T2|| : 0.0838
|
||
|
||
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 | 27 | | -0.053850 |
|
||
| 2 2 | 2 1 | 28 | | 0.017840 |
|
||
| 3 3 | 1 1 | 34 | | -0.053850 |
|
||
| 3 3 | 2 1 | 35 | | 0.017840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403080 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243162 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403080 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221862 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221862 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.016700
|
||
|
||
Printed all double excitations greater than 0.199302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 31 | | -0.010944 |
|
||
| 3 3 | 5 1 | 38 | | -0.010944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283929 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567857 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283929 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567856 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.003095
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143581 3.907038
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143507 3.905034
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.954303573799834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7144 %
|
||
|
||
Double Excitation Contribution : 99.2856 %
|
||
|
||
||T1||/||T2|| : 0.0848
|
||
|
||
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 | 27 | | -0.054657 |
|
||
| 2 2 | 2 1 | 28 | | 0.018010 |
|
||
| 3 3 | 1 1 | 34 | | -0.054657 |
|
||
| 3 3 | 2 1 | 35 | | 0.018010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403381 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.242916 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403381 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221299 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221299 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.016905
|
||
|
||
Printed all double excitations greater than 0.199284
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.506112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2463584763 6.7037551511
|
||
2 0.3189716265 8.6796594821
|
||
3 0.4844921962 13.1837032981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.851452474535108
|
||
@@ 1 2 -108.778839324254903
|
||
@@ 1 3 -108.613318754581030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2346 % / 97.2244 %
|
||
|
||
||T1||/||T2|| : 0.1615
|
||
|
||
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 | 41 | | -0.149686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.680830 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.680830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.031881
|
||
|
||
|
||
Printed all double excitations greater than 0.197443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0339 %
|
||
|
||
Double Excitation Contribution (+/-): 57.4184 % / 38.5478 %
|
||
|
||
||T1||/||T2|| : 0.2050
|
||
|
||
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 | 27 | | -0.045917 |
|
||
| 3 3 | 1 1 | 34 | | -0.045917 |
|
||
| 5 5 | 1 1 | 41 | | 0.178086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.319311 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.427465 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.319311 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.427465 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.593744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.040169
|
||
|
||
|
||
Printed all double excitations greater than 0.195925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8147 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8578 % / 16.3276 %
|
||
|
||
||T1||/||T2|| : 1.6366
|
||
|
||
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 | 41 | | 0.808210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.134598 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.125950 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.215584 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.134598 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.125950 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.215584 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.252117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
|
||
Printed all single excitations greater than 0.170663
|
||
|
||
|
||
Printed all double excitations greater than 0.104279
|
||
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= 0.484492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135801 3.695336
|
||
2 0.247439 6.733170
|
||
3 0.320274 8.715109
|
||
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= 0.320274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142480 3.877083
|
||
2 0.254942 6.937324
|
||
3 0.329253 8.959439
|
||
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= 0.329253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142139 3.867803
|
||
2 0.254560 6.926935
|
||
3 0.328800 8.947105
|
||
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= 0.328800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142157 3.868276
|
||
2 0.254579 6.927456
|
||
3 0.328822 8.947704
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.768988881112250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0599 % / 99.7530 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 27 | | 0.028238 |
|
||
| 2 2 | 5 1 | 31 | | -0.009160 |
|
||
| 3 3 | 1 1 | 34 | | -0.028238 |
|
||
| 3 3 | 5 1 | 38 | | 0.009160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.008650
|
||
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2034 % / 97.3024 %
|
||
|
||
||T1||/||T2|| : 0.1599
|
||
|
||
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 | 41 | | -0.148052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681026 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.031586
|
||
|
||
|
||
Printed all double excitations greater than 0.197490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3570 %
|
||
|
||
Double Excitation Contribution (+/-): 57.3492 % / 38.2939 %
|
||
|
||
||T1||/||T2|| : 0.2134
|
||
|
||
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 | 27 | | -0.044081 |
|
||
| 3 3 | 1 1 | 34 | | -0.044079 |
|
||
| 5 5 | 1 1 | 41 | | 0.186966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.318674 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.426585 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.318685 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.426594 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.594260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.041747
|
||
|
||
|
||
Printed all double excitations greater than 0.195595
|
||
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= 0.254579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144896 3.942823
|
||
2 0.257637 7.010668
|
||
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= 0.257637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144786 3.939819
|
||
2 0.257515 7.007327
|
||
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= 0.257515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144790 3.939940
|
||
2 0.257519 7.007459
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.840291555855529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0597 % / 99.7543 %
|
||
|
||
||T1||/||T2|| : 0.0432
|
||
|
||
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 | 27 | | 0.028137 |
|
||
| 2 2 | 5 1 | 31 | | -0.009167 |
|
||
| 3 3 | 1 1 | 34 | | -0.028137 |
|
||
| 3 3 | 5 1 | 38 | | 0.009167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008625
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 97.3261 %
|
||
|
||
||T1||/||T2|| : 0.1595
|
||
|
||
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 | 41 | | -0.147539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681074 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.031492
|
||
|
||
|
||
Printed all double excitations greater than 0.197505
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148658 4.045198
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148532 4.041769
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148536 4.041882
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.949274507612472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1850 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0595 % / 99.7555 %
|
||
|
||
||T1||/||T2|| : 0.0430
|
||
|
||
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 | 27 | | 0.028033 |
|
||
| 2 2 | 5 1 | 31 | | -0.009186 |
|
||
| 3 3 | 1 1 | 34 | | -0.028033 |
|
||
| 3 3 | 5 1 | 38 | | 0.009186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008601
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.393577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2352070244 6.4003087109
|
||
2 0.2767555759 7.5309023085
|
||
3 0.3243609385 8.8263101191
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.862603926365225
|
||
@@ 2 2 -108.821055374888786
|
||
@@ 2 3 -108.773450012345776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7770 %
|
||
|
||
Double Excitation Contribution : 95.2230 %
|
||
|
||
||T1||/||T2|| : 0.2240
|
||
|
||
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 | 8 | | -0.074848 |
|
||
| 6 5 | 1 1 | 31 | | -0.199951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.732130 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.248777 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.547210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.043713
|
||
|
||
Printed all double excitations greater than 0.195165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.005418 |
|
||
| 1 2 | 8 1 | 22 | | 0.005821 |
|
||
| 2 1 | 5 2 | 12 | | 0.009429 |
|
||
| 4 3 | 1 1 | 28 | | 0.005418 |
|
||
| 4 3 | 2 1 | 29 | | 0.005821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483259 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.002947
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4184 %
|
||
|
||
Double Excitation Contribution : 99.5816 %
|
||
|
||
||T1||/||T2|| : 0.0648
|
||
|
||
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 | 15 | | -0.013352 |
|
||
| 2 1 | 1 2 | 8 | | 0.031105 |
|
||
| 2 1 | 2 2 | 9 | | -0.013002 |
|
||
| 6 5 | 1 1 | 31 | | 0.051222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.434114 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819023 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.217288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.012936
|
||
|
||
Printed all double excitations greater than 0.199581
|
||
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= 0.324361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238701 6.495378
|
||
2 0.280080 7.621357
|
||
3 0.327824 8.920555
|
||
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= 0.327824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238534 6.490850
|
||
2 0.279919 7.616972
|
||
3 0.327657 8.916001
|
||
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= 0.327657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238543 6.491092
|
||
2 0.279926 7.617184
|
||
3 0.327665 8.916221
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.770145848774646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9465 %
|
||
|
||
Double Excitation Contribution : 95.0535 %
|
||
|
||
||T1||/||T2|| : 0.2281
|
||
|
||
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 | 8 | | -0.076249 |
|
||
| 6 5 | 1 1 | 31 | | -0.203548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731860 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.247498 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.546459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.044481
|
||
|
||
Printed all double excitations greater than 0.194991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.005395 |
|
||
| 1 2 | 8 1 | 22 | | 0.005861 |
|
||
| 2 1 | 5 2 | 12 | | 0.009426 |
|
||
| 4 3 | 1 1 | 28 | | 0.005395 |
|
||
| 4 3 | 2 1 | 29 | | 0.005861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482703 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482703 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.002949
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4404 %
|
||
|
||
Double Excitation Contribution : 99.5596 %
|
||
|
||
||T1||/||T2|| : 0.0665
|
||
|
||
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 | 15 | | -0.013861 |
|
||
| 2 1 | 1 2 | 8 | | 0.031440 |
|
||
| 6 5 | 1 1 | 31 | | 0.052962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.431882 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819359 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.218986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.013273
|
||
|
||
Printed all double excitations greater than 0.199559
|
||
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= 0.279926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240818 6.552987
|
||
2 0.282096 7.676211
|
||
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= 0.282096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240718 6.550269
|
||
2 0.281999 7.673575
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.815812268077167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0586 %
|
||
|
||
Double Excitation Contribution : 94.9414 %
|
||
|
||
||T1||/||T2|| : 0.2308
|
||
|
||
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 | 8 | | -0.077155 |
|
||
| 6 5 | 1 1 | 31 | | -0.205893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731666 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246702 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.044983
|
||
|
||
Printed all double excitations greater than 0.194876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0218 %
|
||
|
||
Double Excitation Contribution : 99.9782 %
|
||
|
||
||T1||/||T2|| : 0.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.005390 |
|
||
| 1 2 | 8 1 | 22 | | 0.005887 |
|
||
| 2 1 | 5 2 | 12 | | 0.009427 |
|
||
| 4 3 | 1 1 | 28 | | 0.005390 |
|
||
| 4 3 | 2 1 | 29 | | 0.005887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482352 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.002952
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242609 6.601727
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242525 6.599453
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.855285514224931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1492 %
|
||
|
||
Double Excitation Contribution : 94.8508 %
|
||
|
||
||T1||/||T2|| : 0.2330
|
||
|
||
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 | 8 | | -0.077892 |
|
||
| 6 5 | 1 1 | 31 | | -0.207764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731541 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246050 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.045384
|
||
|
||
Printed all double excitations greater than 0.194783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.352329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1793471290 4.8802836344
|
||
2 0.2533012423 6.8926774260
|
||
3 0.2836240606 7.7178032835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.918463821796990
|
||
@@ 2 2 -108.844509708470170
|
||
@@ 2 3 -108.814186890228513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6028 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7045 % / 96.6927 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
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 | 8 | | 0.095631 |
|
||
| 2 1 | 2 2 | 9 | | -0.032156 |
|
||
| 6 5 | 1 1 | 31 | | -0.070528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644044 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252923 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.647078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.025321
|
||
|
||
|
||
Printed all double excitations greater than 0.198391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5661 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5860 % / 56.8478 %
|
||
|
||
||T1||/||T2|| : 0.3252
|
||
|
||
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 | 31 | | 0.300298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.247613 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568812 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.600916 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.338873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.061858
|
||
|
||
|
||
Printed all double excitations greater than 0.190193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4680 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0149 % / 96.5172 %
|
||
|
||
||T1||/||T2|| : 0.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | 0.013978 |
|
||
| 2 1 | 1 2 | 8 | | -0.030454 |
|
||
| 6 5 | 1 1 | 31 | | -0.054729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 10 1 2 | 7 24 | (-) 3853 | -0.239995 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.661416 |
|
||
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.612049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
|
||
Printed all single excitations greater than 0.013682
|
||
|
||
|
||
Printed all double excitations greater than 0.199531
|
||
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= 0.283624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182750 4.972870
|
||
2 0.257253 7.000199
|
||
3 0.275052 7.484550
|
||
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= 0.275052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183157 4.983962
|
||
2 0.257723 7.013003
|
||
3 0.275461 7.495684
|
||
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= 0.275461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183138 4.983431
|
||
2 0.257699 7.012347
|
||
3 0.275442 7.495155
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.822369072043813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5583 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7310 % / 96.7107 %
|
||
|
||
||T1||/||T2|| : 0.1258
|
||
|
||
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 | 8 | | 0.097275 |
|
||
| 2 1 | 2 2 | 9 | | -0.032199 |
|
||
| 6 5 | 1 1 | 31 | | -0.064779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643956 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252709 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.024967
|
||
|
||
|
||
Printed all double excitations greater than 0.198436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9979 %
|
||
|
||
Double Excitation Contribution (+/-): 33.3706 % / 56.6316 %
|
||
|
||
||T1||/||T2|| : 0.3333
|
||
|
||
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 | 31 | | 0.306943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248499 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.567041 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598991 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.063239
|
||
|
||
|
||
Printed all double excitations greater than 0.189739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 99.7318 %
|
||
|
||
||T1||/||T2|| : 0.0378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | -0.020712 |
|
||
| 1 2 | 8 1 | 22 | | -0.009021 |
|
||
| 2 1 | 5 2 | 12 | | 0.018810 |
|
||
| 4 3 | 1 1 | 28 | | -0.020714 |
|
||
| 4 3 | 2 1 | 29 | | -0.009020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488575 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488576 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.488587 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.488588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.007549
|
||
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
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= 0.257699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183972 5.006128
|
||
2 0.258667 7.038674
|
||
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= 0.258667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183927 5.004896
|
||
2 0.258620 7.037414
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.839190741313544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5498 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7354 % / 96.7148 %
|
||
|
||
||T1||/||T2|| : 0.1255
|
||
|
||
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 | 8 | | 0.097603 |
|
||
| 2 1 | 2 2 | 9 | | -0.032206 |
|
||
| 6 5 | 1 1 | 31 | | -0.063590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643909 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252644 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.024898
|
||
|
||
|
||
Printed all double excitations greater than 0.198444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 33.3152 % / 56.5866 %
|
||
|
||
||T1||/||T2|| : 0.3351
|
||
|
||
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 | 31 | | 0.308468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248708 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.566577 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598557 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.063555
|
||
|
||
|
||
Printed all double excitations greater than 0.189633
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187288 5.096373
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187141 5.092365
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187147 5.092540
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.910663527814876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5198 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7565 % / 96.7238 %
|
||
|
||
||T1||/||T2|| : 0.1242
|
||
|
||
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 | 8 | | 0.098911 |
|
||
| 2 1 | 2 2 | 9 | | -0.032250 |
|
||
| 6 5 | 1 1 | 31 | | -0.058919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643852 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252441 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.645596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.024656
|
||
|
||
|
||
Printed all double excitations greater than 0.198474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.393577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2352070264 6.4003087631
|
||
2 0.2767555777 7.5309023559
|
||
3 0.3243609403 8.8263101682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.862603924446645
|
||
@@ 3 2 -108.821055373146322
|
||
@@ 3 3 -108.773450010542206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7770 %
|
||
|
||
Double Excitation Contribution : 95.2230 %
|
||
|
||
||T1||/||T2|| : 0.2240
|
||
|
||
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 | 8 | | -0.074848 |
|
||
| 7 5 | 1 1 | 31 | | -0.199951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.248777 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.732130 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.547210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.043713
|
||
|
||
Printed all double excitations greater than 0.195165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | 0.005418 |
|
||
| 1 3 | 8 1 | 25 | | 0.005821 |
|
||
| 3 1 | 5 2 | 12 | | -0.009429 |
|
||
| 4 2 | 1 1 | 15 | | -0.005418 |
|
||
| 4 2 | 2 1 | 16 | | -0.005821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.483259 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.483258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.002947
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4184 %
|
||
|
||
Double Excitation Contribution : 99.5816 %
|
||
|
||
||T1||/||T2|| : 0.0648
|
||
|
||
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 | 18 | | -0.013352 |
|
||
| 3 1 | 1 2 | 8 | | 0.031105 |
|
||
| 3 1 | 2 2 | 9 | | -0.013002 |
|
||
| 7 5 | 1 1 | 31 | | 0.051222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434114 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.217288 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.012936
|
||
|
||
Printed all double excitations greater than 0.199581
|
||
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= 0.324361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238701 6.495378
|
||
2 0.280080 7.621357
|
||
3 0.327824 8.920555
|
||
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= 0.327824
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238534 6.490850
|
||
2 0.279919 7.616972
|
||
3 0.327657 8.916001
|
||
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= 0.327657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238543 6.491092
|
||
2 0.279926 7.617184
|
||
3 0.327665 8.916221
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.770145848768223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9465 %
|
||
|
||
Double Excitation Contribution : 95.0535 %
|
||
|
||
||T1||/||T2|| : 0.2281
|
||
|
||
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 | 8 | | -0.076249 |
|
||
| 7 5 | 1 1 | 31 | | -0.203548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.247498 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731860 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.546459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.044481
|
||
|
||
Printed all double excitations greater than 0.194991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0217 %
|
||
|
||
Double Excitation Contribution : 99.9783 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | 0.005395 |
|
||
| 1 3 | 8 1 | 25 | | 0.005861 |
|
||
| 3 1 | 5 2 | 12 | | -0.009426 |
|
||
| 4 2 | 1 1 | 15 | | -0.005395 |
|
||
| 4 2 | 2 1 | 16 | | -0.005861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482704 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482703 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.002949
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4404 %
|
||
|
||
Double Excitation Contribution : 99.5596 %
|
||
|
||
||T1||/||T2|| : 0.0665
|
||
|
||
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 | 18 | | -0.013861 |
|
||
| 3 1 | 1 2 | 8 | | 0.031440 |
|
||
| 7 5 | 1 1 | 31 | | 0.052962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431882 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.218986 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.013273
|
||
|
||
Printed all double excitations greater than 0.199559
|
||
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= 0.279926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240818 6.552987
|
||
2 0.282096 7.676211
|
||
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= 0.282096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240718 6.550269
|
||
2 0.281999 7.673575
|
||
|
||
Converged root to diff. 0.000097 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.815812268077337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0586 %
|
||
|
||
Double Excitation Contribution : 94.9414 %
|
||
|
||
||T1||/||T2|| : 0.2308
|
||
|
||
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 | 8 | | -0.077155 |
|
||
| 7 5 | 1 1 | 31 | | -0.205893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246702 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731666 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.044983
|
||
|
||
Printed all double excitations greater than 0.194876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0218 %
|
||
|
||
Double Excitation Contribution : 99.9782 %
|
||
|
||
||T1||/||T2|| : 0.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | 0.005390 |
|
||
| 1 3 | 8 1 | 25 | | 0.005887 |
|
||
| 3 1 | 5 2 | 12 | | -0.009427 |
|
||
| 4 2 | 1 1 | 15 | | -0.005390 |
|
||
| 4 2 | 2 1 | 16 | | -0.005887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482352 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.002952
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242609 6.601727
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.242609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242525 6.599453
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.855285514224917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1492 %
|
||
|
||
Double Excitation Contribution : 94.8508 %
|
||
|
||
||T1||/||T2|| : 0.2330
|
||
|
||
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 | 8 | | -0.077892 |
|
||
| 7 5 | 1 1 | 31 | | -0.207764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246050 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731541 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.045384
|
||
|
||
Printed all double excitations greater than 0.194783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.330299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1804658896 4.9107266580
|
||
2 0.2546025897 6.9280888889
|
||
3 0.2727607775 7.4221983135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.917345061229270
|
||
@@ 3 2 -108.843208361115174
|
||
@@ 3 3 -108.825050173320676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5889 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7123 % / 96.6987 %
|
||
|
||
||T1||/||T2|| : 0.1271
|
||
|
||
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 | 8 | | -0.096132 |
|
||
| 3 1 | 2 2 | 9 | | 0.032172 |
|
||
| 7 5 | 1 1 | 31 | | 0.068806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.644028 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252829 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.025210
|
||
|
||
|
||
Printed all double excitations greater than 0.198405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6943 %
|
||
|
||
Double Excitation Contribution (+/-): 33.5205 % / 56.7851 %
|
||
|
||
||T1||/||T2|| : 0.3276
|
||
|
||
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 | 31 | | -0.302287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.600349 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.247912 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568274 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.338481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.062271
|
||
|
||
|
||
Printed all double excitations greater than 0.190059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1260 % / 99.7323 %
|
||
|
||
||T1||/||T2|| : 0.0377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.020626 |
|
||
| 1 3 | 8 1 | 25 | | -0.009009 |
|
||
| 3 1 | 5 2 | 12 | | -0.018801 |
|
||
| 4 2 | 1 1 | 15 | | 0.020626 |
|
||
| 4 2 | 2 1 | 16 | | 0.009009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488720 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488721 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488721 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.007527
|
||
|
||
|
||
Printed all double excitations greater than 0.199858
|
||
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= 0.272761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183265 4.986908
|
||
2 0.257850 7.016455
|
||
3 0.275570 7.498637
|
||
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= 0.275570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183132 4.983266
|
||
2 0.257697 7.012296
|
||
3 0.275437 7.495018
|
||
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= 0.275437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183138 4.983439
|
||
2 0.257704 7.012472
|
||
3 0.275443 7.495190
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.822367765648082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7306 % / 96.7128 %
|
||
|
||
||T1||/||T2|| : 0.1257
|
||
|
||
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 | 8 | | -0.097240 |
|
||
| 3 1 | 2 2 | 9 | | 0.032187 |
|
||
| 7 5 | 1 1 | 31 | | 0.064702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643942 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252674 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
|
||
Printed all single excitations greater than 0.024952
|
||
|
||
|
||
Printed all double excitations greater than 0.198437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0104 %
|
||
|
||
Double Excitation Contribution (+/-): 33.3613 % / 56.6282 %
|
||
|
||
||T1||/||T2|| : 0.3335
|
||
|
||
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 | 31 | | -0.307143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598905 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248579 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566962 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.063278
|
||
|
||
|
||
Printed all double excitations greater than 0.189726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 99.7317 %
|
||
|
||
||T1||/||T2|| : 0.0378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 20 | | -0.020716 |
|
||
| 1 3 | 8 1 | 25 | | -0.009022 |
|
||
| 3 1 | 5 2 | 12 | | -0.018811 |
|
||
| 4 2 | 1 1 | 15 | | 0.020716 |
|
||
| 4 2 | 2 1 | 16 | | 0.009022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488562 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488562 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488562 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.007550
|
||
|
||
|
||
Printed all double excitations greater than 0.199857
|
||
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= 0.257704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183972 5.006124
|
||
2 0.258667 7.038677
|
||
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= 0.258667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183927 5.004896
|
||
2 0.258621 7.037423
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.839190403146077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5499 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7355 % / 96.7147 %
|
||
|
||
||T1||/||T2|| : 0.1255
|
||
|
||
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 | 8 | | -0.097605 |
|
||
| 3 1 | 2 2 | 9 | | 0.032207 |
|
||
| 7 5 | 1 1 | 31 | | 0.063593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643911 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252648 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.024899
|
||
|
||
|
||
Printed all double excitations greater than 0.198444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.0996 %
|
||
|
||
Double Excitation Contribution (+/-): 33.3154 % / 56.5849 %
|
||
|
||
||T1||/||T2|| : 0.3352
|
||
|
||
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 | 31 | | -0.308492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598544 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248714 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566580 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.063560
|
||
|
||
|
||
Printed all double excitations greater than 0.189632
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.183927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187288 5.096373
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187141 5.092365
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.187141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187147 5.092540
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.910663528250595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5198 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7565 % / 96.7238 %
|
||
|
||
||T1||/||T2|| : 0.1242
|
||
|
||
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 | 8 | | -0.098911 |
|
||
| 3 1 | 2 2 | 9 | | 0.032250 |
|
||
| 7 5 | 1 1 | 31 | | 0.058919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643852 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252441 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.645595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.024656
|
||
|
||
|
||
Printed all double excitations greater than 0.198474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.337416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2183119249 5.9405696653
|
||
2 0.2652009905 7.2164860466
|
||
3 0.2825413571 7.6883414237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.879499025930983
|
||
@@ 4 2 -108.832609960257912
|
||
@@ 4 3 -108.815269593685926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0134
|
||
|
||
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 | 18 | | -0.009502 |
|
||
| 3 2 | 5 1 | 11 | | 0.009502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.002688
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8200 %
|
||
|
||
Double Excitation Contribution : 99.1800 %
|
||
|
||
||T1||/||T2|| : 0.0909
|
||
|
||
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 | 14 | | 0.059575 |
|
||
| 2 3 | 2 1 | 15 | | -0.019650 |
|
||
| 3 2 | 1 1 | 7 | | 0.059575 |
|
||
| 3 2 | 2 1 | 8 | | -0.019650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.299212 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.241177 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.588573 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.241177 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.588573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.018111
|
||
|
||
Printed all double excitations greater than 0.199178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3639 %
|
||
|
||
Double Excitation Contribution : 99.6361 %
|
||
|
||
||T1||/||T2|| : 0.0604
|
||
|
||
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 | 14 | | 0.040310 |
|
||
| 2 3 | 2 1 | 15 | | -0.012201 |
|
||
| 3 2 | 1 1 | 7 | | 0.040310 |
|
||
| 3 2 | 2 1 | 8 | | -0.012201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.629991 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.279490 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.629991 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.279490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.012065
|
||
|
||
Printed all double excitations greater than 0.199636
|
||
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= 0.282541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220200 5.991940
|
||
2 0.267565 7.280818
|
||
3 0.284663 7.746078
|
||
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= 0.284663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220128 5.989986
|
||
2 0.267477 7.278432
|
||
3 0.284582 7.743866
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.813229114270158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0134
|
||
|
||
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 | 18 | | -0.009509 |
|
||
| 3 2 | 5 1 | 11 | | 0.009509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493722 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493722 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493722 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.002690
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8653 %
|
||
|
||
Double Excitation Contribution : 99.1347 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
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 | 14 | | 0.061312 |
|
||
| 2 3 | 2 1 | 15 | | -0.020021 |
|
||
| 3 2 | 1 1 | 7 | | 0.061312 |
|
||
| 3 2 | 2 1 | 8 | | -0.020021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296678 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.249350 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.585317 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.249350 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.585317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.018605
|
||
|
||
Printed all double excitations greater than 0.199133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3558 %
|
||
|
||
Double Excitation Contribution : 99.6442 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
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 | 14 | | 0.039882 |
|
||
| 2 3 | 2 1 | 15 | | -0.011989 |
|
||
| 3 2 | 1 1 | 7 | | 0.039882 |
|
||
| 3 2 | 2 1 | 8 | | -0.011989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.626739 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.287930 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.626739 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.287930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.011930
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
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= 0.267477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220703 6.005646
|
||
2 0.268186 7.297716
|
||
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= 0.268186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220680 6.005002
|
||
2 0.268157 7.296934
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.829653553325187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0134
|
||
|
||
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 | 18 | | -0.009509 |
|
||
| 3 2 | 5 1 | 11 | | 0.009509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.002689
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8784 %
|
||
|
||
Double Excitation Contribution : 99.1216 %
|
||
|
||
||T1||/||T2|| : 0.0941
|
||
|
||
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 | 14 | | 0.061803 |
|
||
| 2 3 | 2 1 | 15 | | -0.020129 |
|
||
| 3 2 | 1 1 | 7 | | 0.061803 |
|
||
| 3 2 | 2 1 | 8 | | -0.020129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295940 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.252058 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.584212 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.252058 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.584212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.018745
|
||
|
||
Printed all double excitations greater than 0.199120
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222231 6.047200
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222181 6.045841
|
||
|
||
Converged root to diff. 0.000050 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.875630386094898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0181 %
|
||
|
||
Double Excitation Contribution : 99.9819 %
|
||
|
||
||T1||/||T2|| : 0.0135
|
||
|
||
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 | 18 | | -0.009515 |
|
||
| 3 2 | 5 1 | 11 | | 0.009515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.002691
|
||
|
||
Printed all double excitations greater than 0.199982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.350701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1413149517 3.8453754460
|
||
2 0.1943495444 5.2885201250
|
||
3 0.3028164092 8.2400536546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.956495999077632
|
||
@@ 4 2 -108.903461406355277
|
||
@@ 4 3 -108.794994541647497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0599 % / 99.7525 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 14 | | 0.028279 |
|
||
| 2 3 | 5 1 | 18 | | 0.009158 |
|
||
| 3 2 | 1 1 | 7 | | 0.028279 |
|
||
| 3 2 | 5 1 | 11 | | 0.009158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.478958 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487645 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.478958 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008661
|
||
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 99.2840 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
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 | 14 | | 0.049564 |
|
||
| 3 2 | 1 1 | 7 | | -0.049564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.458111 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.503110 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458111 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.503110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.014359
|
||
|
||
|
||
Printed all double excitations greater than 0.199484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8454 % / 86.4195 %
|
||
|
||
||T1||/||T2|| : 0.1329
|
||
|
||
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 | 14 | | -0.086441 |
|
||
| 2 3 | 2 1 | 15 | | 0.031262 |
|
||
| 3 2 | 1 1 | 7 | | 0.086441 |
|
||
| 3 2 | 2 1 | 8 | | -0.031262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.361314 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.423060 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232404 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.205963 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.353920 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.423060 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232404 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.205963 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.353920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.026345
|
||
|
||
|
||
Printed all double excitations greater than 0.198257
|
||
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= 0.302816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143136 3.894927
|
||
2 0.196473 5.346291
|
||
3 0.304923 8.297383
|
||
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= 0.304923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143057 3.892774
|
||
2 0.196382 5.343827
|
||
3 0.304833 8.294926
|
||
|
||
Converged root to diff. 0.000090 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.792978020504904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0599 % / 99.7533 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
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 | 14 | | 0.028211 |
|
||
| 2 3 | 5 1 | 18 | | 0.009166 |
|
||
| 3 2 | 1 1 | 7 | | 0.028211 |
|
||
| 3 2 | 5 1 | 11 | | 0.009166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479014 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487609 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479014 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008644
|
||
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 99.2885 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | 14 | | 0.049523 |
|
||
| 3 2 | 1 1 | 7 | | -0.049523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.459014 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.502479 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459014 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.502479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
|
||
Printed all single excitations greater than 0.014349
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 11.8335 % / 86.3589 %
|
||
|
||
||T1||/||T2|| : 0.1357
|
||
|
||
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 | 14 | | -0.088380 |
|
||
| 2 3 | 2 1 | 15 | | 0.031587 |
|
||
| 3 2 | 1 1 | 7 | | 0.088380 |
|
||
| 3 2 | 2 1 | 8 | | -0.031587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.358150 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.422491 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232248 |
|
||
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.206256 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.355705 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.422491 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232248 |
|
||
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.206255 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.355705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.026889
|
||
|
||
|
||
Printed all double excitations greater than 0.198184
|
||
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= 0.196382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146931 3.998187
|
||
2 0.200870 5.465959
|
||
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= 0.200870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146778 3.994039
|
||
2 0.200694 5.461158
|
||
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= 0.200694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146784 3.994204
|
||
2 0.200701 5.461346
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.897110153789654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0596 % / 99.7549 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | 14 | | 0.028086 |
|
||
| 2 3 | 5 1 | 18 | | 0.009180 |
|
||
| 3 2 | 1 1 | 7 | | 0.028086 |
|
||
| 3 2 | 5 1 | 11 | | 0.009180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479300 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487379 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479300 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008614
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1891 % / 99.2972 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
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 | 14 | | 0.049463 |
|
||
| 3 2 | 1 1 | 7 | | -0.049463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.460956 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.501109 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.460956 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.501109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.014335
|
||
|
||
|
||
Printed all double excitations greater than 0.199486
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148594 4.043456
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148534 4.041824
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.949276650117767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0595 % / 99.7555 %
|
||
|
||
||T1||/||T2|| : 0.0430
|
||
|
||
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 | 14 | | 0.028031 |
|
||
| 2 3 | 5 1 | 18 | | 0.009187 |
|
||
| 3 2 | 1 1 | 7 | | 0.028031 |
|
||
| 3 2 | 5 1 | 11 | | 0.009187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479399 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487300 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479399 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.008601
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.551496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0738308945 -2.0090408374
|
||
2 0.0669474228 1.8217320449
|
||
3 0.3103944410 8.4462623894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.171641845326121
|
||
@@ 5 2 -109.030863527957976
|
||
@@ 5 3 -108.787416509852690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -2.0090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2992 %
|
||
|
||
Double Excitation Contribution : 3.7008 %
|
||
|
||
||T1||/||T2|| : 5.1011
|
||
|
||
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 | 29 | | -0.685685 |
|
||
| 7 3 | 1 1 | 37 | | -0.685685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.053536 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.047487 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.053536 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047487 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.056929 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.056929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196264
|
||
|
||
Printed all double excitations greater than 0.038475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8246 %
|
||
|
||
Double Excitation Contribution : 3.1754 %
|
||
|
||
||T1||/||T2|| : 5.5220
|
||
|
||
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 | 29 | | -0.695125 |
|
||
| 7 3 | 1 1 | 37 | | 0.695125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074720 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
Printed all double excitations greater than 0.035639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3918 %
|
||
|
||
Double Excitation Contribution : 6.6082 %
|
||
|
||
||T1||/||T2|| : 3.7594
|
||
|
||
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 | 15 | | 0.946424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.066074 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104985 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.063007 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.063007 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061558 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.193279
|
||
|
||
Printed all double excitations greater than 0.051413
|
||
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= 0.310394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066034 1.796881
|
||
2 0.107539 2.926289
|
||
3 0.346366 9.425108
|
||
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= 0.346366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.051538 1.402433
|
||
2 0.102858 2.798921
|
||
3 0.341396 9.289851
|
||
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= 0.341396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053639 1.459594
|
||
2 0.103528 2.817128
|
||
3 0.342089 9.308725
|
||
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= 0.342089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053349 1.451697
|
||
2 0.103435 2.814611
|
||
3 0.341995 9.306159
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.755815894548832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6818 %
|
||
|
||
Double Excitation Contribution : 3.3182 %
|
||
|
||
||T1||/||T2|| : 5.3978
|
||
|
||
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 | 15 | | 0.234557 |
|
||
| 6 2 | 1 1 | 29 | | -0.668349 |
|
||
| 7 3 | 1 1 | 37 | | -0.668349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.036701 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.036701 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061320 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196654
|
||
|
||
Printed all double excitations greater than 0.036432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6240 %
|
||
|
||
Double Excitation Contribution : 3.3760 %
|
||
|
||
||T1||/||T2|| : 5.3498
|
||
|
||
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 | 29 | | -0.694070 |
|
||
| 7 3 | 1 1 | 37 | | 0.694070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074950 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196595
|
||
|
||
Printed all double excitations greater than 0.036748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8431 %
|
||
|
||
Double Excitation Contribution : 7.1569 %
|
||
|
||
||T1||/||T2|| : 3.6018
|
||
|
||
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 | 15 | | 0.923628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.060706 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.113593 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064584 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064584 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.069446 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.069446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.192710
|
||
|
||
Printed all double excitations greater than 0.053505
|
||
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= 0.103435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125567 3.416858
|
||
2 0.128883 3.507090
|
||
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= 0.128883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119922 3.263253
|
||
2 0.126670 3.446864
|
||
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= 0.126670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120428 3.277010
|
||
2 0.126864 3.452137
|
||
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= 0.126864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120389 3.275961
|
||
2 0.126847 3.451685
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.970963860493470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6174 %
|
||
|
||
Double Excitation Contribution : 3.3826 %
|
||
|
||
||T1||/||T2|| : 5.3444
|
||
|
||
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 | 15 | | 0.367456 |
|
||
| 6 2 | 1 1 | 29 | | -0.637562 |
|
||
| 7 3 | 1 1 | 37 | | -0.637562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038061 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061862 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196588
|
||
|
||
Printed all double excitations greater than 0.036784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3919 %
|
||
|
||
Double Excitation Contribution : 3.6081 %
|
||
|
||
||T1||/||T2|| : 5.1687
|
||
|
||
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 | 29 | | -0.692945 |
|
||
| 7 3 | 1 1 | 37 | | 0.692945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074696 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196359
|
||
|
||
Printed all double excitations greater than 0.037990
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121847 3.315633
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121520 3.306733
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121584 3.308480
|
||
|
||
Converged root to diff. -0.000064 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.976226546852445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6131 %
|
||
|
||
Double Excitation Contribution : 3.3869 %
|
||
|
||
||T1||/||T2|| : 5.3409
|
||
|
||
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 | 15 | | 0.370009 |
|
||
| 6 2 | 1 1 | 29 | | -0.636816 |
|
||
| 7 3 | 1 1 | 37 | | -0.636816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038322 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061842 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.196584
|
||
|
||
Printed all double excitations greater than 0.036807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.207446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0105751622 0.2877648025
|
||
2 0.0629290800 1.7123873750
|
||
3 0.1933720066 5.2619199670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.087235788575924
|
||
@@ 5 2 -109.034881870760572
|
||
@@ 5 3 -108.904438944204728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.4874 %
|
||
|
||
||T1||/||T2|| : 12.5634
|
||
|
||
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 | 29 | | 0.692363 |
|
||
| 7 3 | 1 1 | 37 | | 0.692363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005485 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004205 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005485 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009771 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005891 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005286 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009771 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005891 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005286 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009835 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006477 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004089 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003816 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006526 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005390 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004373 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010928 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004089 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005390 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004373 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003748 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004562 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003643 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009835 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004302 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010928 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003816 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006526 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006477 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004417 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004417 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009076 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003700 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003610 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003778 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003778 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006366 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012778 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007518 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004354 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012778 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004354 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003660 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003584 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003797 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007744 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005127 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006043 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004924 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004564 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013185 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013655 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003354 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013185 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008302 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004564 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004983 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009076 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012778 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003797 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003778 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006366 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004354 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003700 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003610 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012778 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007518 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004354 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003584 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003660 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003778 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013185 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007744 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006043 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005127 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008302 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004564 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013655 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013185 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004924 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004564 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003354 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004983 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004302 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003748 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004562 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.003174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0953 % / 0.4876 %
|
||
|
||
||T1||/||T2|| : 13.0600
|
||
|
||
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 | 29 | | 0.701722 |
|
||
| 7 3 | 1 1 | 37 | | -0.701722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003865 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003492 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003865 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003492 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008621 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004852 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005744 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008621 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004852 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005744 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006355 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005082 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005990 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012691 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005075 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003894 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003137 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004920 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005363 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004233 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005312 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003569 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008807 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005247 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003569 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004233 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005312 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004920 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005247 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006054 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006355 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005082 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012691 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005075 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008807 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003894 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005363 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005990 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003137 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003918 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003918 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007726 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003359 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004837 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012496 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007346 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 |
|
||
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003196 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003967 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003818 |
|
||
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003071 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003695 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003558 |
|
||
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003075 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003463 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004894 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004837 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004527 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012827 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003779 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007357 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012262 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003449 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004175 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004010 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004772 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007726 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003558 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004837 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003359 |
|
||
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003071 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012496 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007346 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003695 |
|
||
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003196 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003967 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003818 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003449 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004175 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004010 |
|
||
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003075 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003463 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004894 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003779 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004527 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007357 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012262 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012827 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004837 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004772 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006036 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006454 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008593 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004897 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005919 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007157 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003657 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006036 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006454 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006054 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008593 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003657 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004897 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005919 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1217 % / 0.7544 %
|
||
|
||
||T1||/||T2|| : 10.6368
|
||
|
||
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 | 15 | | 0.965297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023246 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
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= 0.193372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010568 0.287574
|
||
2 0.063813 1.736428
|
||
3 0.193804 5.273670
|
||
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= 0.193804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010569 0.287596
|
||
2 0.063787 1.735723
|
||
3 0.193791 5.273318
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.904020069958889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1420 % / 0.4872 %
|
||
|
||
||T1||/||T2|| : 12.5672
|
||
|
||
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 | 29 | | 0.692271 |
|
||
| 7 3 | 1 1 | 37 | | 0.692271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004209 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005490 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004209 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005490 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009789 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005905 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005283 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009789 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005905 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005283 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009825 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006456 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004088 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003812 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006530 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005388 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004366 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010919 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004088 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005388 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004366 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003746 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004556 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003641 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009825 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009280 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004298 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010919 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003812 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006530 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006456 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004419 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004419 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009079 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003695 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003608 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003782 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003782 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006372 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012773 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007517 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004353 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012773 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004353 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003657 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003583 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003605 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003795 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007728 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005126 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006034 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004923 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004563 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013181 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013661 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003355 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013181 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004563 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004982 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009079 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012773 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003795 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003782 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006372 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004353 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003695 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003608 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012773 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007517 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004353 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003583 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003605 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003657 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003782 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013181 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007728 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006034 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005126 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004563 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013661 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013181 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004923 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004563 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003355 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004982 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009280 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004298 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003746 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004556 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.003173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0950 % / 0.4883 %
|
||
|
||
||T1||/||T2|| : 13.0547
|
||
|
||
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 | 29 | | 0.701702 |
|
||
| 7 3 | 1 1 | 37 | | -0.701702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003872 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003491 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003872 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003491 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008661 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004868 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005751 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008661 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004868 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005751 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006532 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005157 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005941 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012693 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005073 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003892 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003138 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004919 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005365 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004231 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005310 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003551 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008792 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005245 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004220 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003551 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004231 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005310 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004919 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005245 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004220 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006017 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006532 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005157 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012693 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005073 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008792 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003892 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005365 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005941 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003138 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003922 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003922 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007729 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003360 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004838 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012497 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007347 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 |
|
||
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003193 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003968 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003819 |
|
||
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003073 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003692 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003563 |
|
||
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003076 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003478 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004903 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004839 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004528 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012828 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003785 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007303 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012256 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003450 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004176 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004009 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004774 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007729 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003563 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004838 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003360 |
|
||
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003073 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012497 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007347 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003692 |
|
||
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003193 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003968 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003819 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003450 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004176 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004009 |
|
||
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003076 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003478 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004903 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003785 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004528 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007303 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012256 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012828 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004839 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004774 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006037 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006456 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008591 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004896 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005920 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007158 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003654 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006037 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006456 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006017 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008591 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003654 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004896 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005920 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199416
|
||
|
||
|
||
Printed all double excitations greater than 0.003055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1216 % / 0.7549 %
|
||
|
||
||T1||/||T2|| : 10.6345
|
||
|
||
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 | 15 | | 0.965202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023283 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018724
|
||
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= 0.063787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010524 0.286385
|
||
2 0.070968 1.931138
|
||
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= 0.070968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010514 0.286103
|
||
2 0.070619 1.921639
|
||
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= 0.070619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010514 0.286095
|
||
2 0.070636 1.922101
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.027175022992353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3742 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1404 % / 0.4853 %
|
||
|
||
||T1||/||T2|| : 12.6018
|
||
|
||
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 | 29 | | 0.691489 |
|
||
| 7 3 | 1 1 | 37 | | 0.691489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004256 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005530 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004256 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005530 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009943 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005981 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005270 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009943 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005981 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005270 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009803 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006221 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004081 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003789 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006564 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005373 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004298 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003808 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010894 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004081 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005373 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004298 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003808 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003732 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004525 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003632 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009803 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009161 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004267 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010894 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003789 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006564 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006221 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004450 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004450 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009103 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003662 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003583 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003806 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003806 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006419 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007493 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004344 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004344 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003563 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003574 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003777 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007601 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005973 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004913 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004555 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013541 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003328 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004555 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004974 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009103 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003777 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003806 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006419 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004344 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003662 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003583 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007493 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004344 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003563 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003574 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003806 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007601 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005973 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004555 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013541 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004913 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004555 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003328 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004974 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009161 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004267 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003732 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004525 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199373
|
||
|
||
|
||
Printed all double excitations greater than 0.003164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 0.4948 %
|
||
|
||
||T1||/||T2|| : 13.0072
|
||
|
||
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 | 29 | | 0.701543 |
|
||
| 7 3 | 1 1 | 37 | | -0.701543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003940 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003470 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003940 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003470 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008968 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004991 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005802 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008968 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004991 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005802 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007885 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005722 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005491 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003978 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012730 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005059 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003143 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004908 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005375 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004215 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005300 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003370 |
|
||
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003406 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008694 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005238 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004206 |
|
||
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003406 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003978 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005300 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003370 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004908 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005238 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004206 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005702 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007885 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005722 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012730 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005059 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008694 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005375 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005491 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003143 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003950 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003950 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007747 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003632 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003362 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004845 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007354 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004325 |
|
||
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003159 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003978 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003821 |
|
||
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003080 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003662 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003595 |
|
||
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003073 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003579 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003251 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003275 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004971 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004097 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004849 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004530 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012821 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003832 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006843 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012300 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003082 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003456 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004179 |
|
||
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003997 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004786 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007747 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003595 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004845 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003632 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003362 |
|
||
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003080 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007354 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004325 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003662 |
|
||
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003159 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003978 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003821 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003456 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004179 |
|
||
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003997 |
|
||
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003073 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003579 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004971 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003251 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003275 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004097 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003832 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004530 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006843 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012300 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012821 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004849 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003082 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004786 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006044 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006462 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008574 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004885 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005923 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007162 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003632 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006044 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006462 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005702 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008574 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003632 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004885 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005923 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.003066
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.010514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.010517 0.286176
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.087294181159422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1397 % / 0.4844 %
|
||
|
||
||T1||/||T2|| : 12.6186
|
||
|
||
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 | 29 | | 0.691177 |
|
||
| 7 3 | 1 1 | 37 | | 0.691177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004276 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005540 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004276 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005540 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010007 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006010 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005268 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010007 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006010 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005268 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009791 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006115 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004077 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003780 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
|
||
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006576 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005364 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004274 |
|
||
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003810 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010880 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004077 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005364 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004274 |
|
||
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003810 |
|
||
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003726 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004510 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003627 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009791 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009107 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004253 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010880 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003780 |
|
||
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006576 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006115 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004462 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004462 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009111 |
|
||
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003648 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003572 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003814 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003814 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006435 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012711 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007482 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004340 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012711 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004340 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003627 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003554 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003561 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003769 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007543 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005948 |
|
||
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004908 |
|
||
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004552 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013123 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013483 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003316 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013123 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008257 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004552 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004970 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009111 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012711 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003769 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003814 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006435 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004340 |
|
||
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003648 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003572 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012711 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007482 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004340 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003554 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003561 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003627 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003814 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013123 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007543 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005948 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008257 |
|
||
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004552 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013483 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013123 |
|
||
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004908 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004552 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003316 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004970 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009107 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004253 |
|
||
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003726 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004510 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199375
|
||
|
||
|
||
Printed all double excitations greater than 0.003160
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.522877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1072129397 2.9174124953
|
||
2 0.2043249023 5.5599634198
|
||
3 0.4572900088 12.4434941236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.990598011071256
|
||
@@ 6 2 -108.893486048515669
|
||
@@ 6 3 -108.640520942050216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5366 %
|
||
|
||
Double Excitation Contribution : 3.4634 %
|
||
|
||
||T1||/||T2|| : 5.2795
|
||
|
||
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 | 9 | | 0.978351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058472 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196506
|
||
|
||
Printed all double excitations greater than 0.037221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4918 %
|
||
|
||
Double Excitation Contribution : 3.5082 %
|
||
|
||
||T1||/||T2|| : 5.2445
|
||
|
||
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 | 17 | | 0.975067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051015 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.049120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196461
|
||
|
||
Printed all double excitations greater than 0.037460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8260 %
|
||
|
||
Double Excitation Contribution : 65.1740 %
|
||
|
||
||T1||/||T2|| : 0.7310
|
||
|
||
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 | | -0.573909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602435 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.252162 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.183301 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.118027
|
||
|
||
Printed all double excitations greater than 0.161461
|
||
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= 0.457290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115439 3.141245
|
||
2 0.211682 5.760156
|
||
3 0.461479 12.557483
|
||
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= 0.461479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114957 3.128147
|
||
2 0.211244 5.748250
|
||
3 0.461227 12.550629
|
||
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= 0.461227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114985 3.128895
|
||
2 0.211269 5.748932
|
||
3 0.461246 12.551146
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.636564810647812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3801 %
|
||
|
||
Double Excitation Contribution : 3.6199 %
|
||
|
||
||T1||/||T2|| : 5.1600
|
||
|
||
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 | 9 | | 0.977530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063924 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043243 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.038328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4497 %
|
||
|
||
Double Excitation Contribution : 3.5503 %
|
||
|
||
||T1||/||T2|| : 5.2122
|
||
|
||
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 | 17 | | 0.974740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051629 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.048713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7824 %
|
||
|
||
Double Excitation Contribution : 64.2176 %
|
||
|
||
||T1||/||T2|| : 0.7465
|
||
|
||
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 | | -0.581501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597524 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247471 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.181637 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.119637
|
||
|
||
Printed all double excitations greater than 0.160272
|
||
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= 0.211269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136646 3.718323
|
||
2 0.231719 6.305393
|
||
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= 0.231719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135280 3.681163
|
||
2 0.230385 6.269085
|
||
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= 0.230385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135367 3.683520
|
||
2 0.230469 6.271384
|
||
|
||
Converged root to diff. -0.000084 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.867341828692403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9115 %
|
||
|
||
Double Excitation Contribution : 4.0885 %
|
||
|
||
||T1||/||T2|| : 4.8434
|
||
|
||
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 | 9 | | 0.974966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077807 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041898 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3243 %
|
||
|
||
Double Excitation Contribution : 3.6757 %
|
||
|
||
||T1||/||T2|| : 5.1191
|
||
|
||
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 | 17 | | 0.973689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052833 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.047382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038344
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141282 3.844471
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140941 3.835206
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140960 3.835717
|
||
|
||
Converged root to diff. -0.000019 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.956850923766012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7696 %
|
||
|
||
Double Excitation Contribution : 4.2304 %
|
||
|
||
||T1||/||T2|| : 4.7580
|
||
|
||
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 | 9 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.081521 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041393 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195724
|
||
|
||
Printed all double excitations greater than 0.041136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.541893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0753506058 2.0503942839
|
||
2 0.1722265041 4.6865215741
|
||
3 0.4809189078 13.0864691743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.022460345038184
|
||
@@ 6 2 -108.925584446708584
|
||
@@ 6 3 -108.616892042990884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.7293 %
|
||
|
||
||T1||/||T2|| : 10.4545
|
||
|
||
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 | 9 | | 0.983130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021361 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019743 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1182 % / 0.7756 %
|
||
|
||
||T1||/||T2|| : 10.5297
|
||
|
||
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 | 17 | | 0.978874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7674 % / 74.4494 %
|
||
|
||
||T1||/||T2|| : 0.4651
|
||
|
||
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 | 34 | | 0.143951 |
|
||
| 6 1 | 1 1 | 1 | | -0.379280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.633911 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.214411 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.503781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
|
||
Printed all single excitations greater than 0.084340
|
||
|
||
|
||
Printed all double excitations greater than 0.181347
|
||
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= 0.480919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081650 2.221812
|
||
2 0.177811 4.838477
|
||
3 0.486180 13.229640
|
||
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= 0.486180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081150 2.208212
|
||
2 0.177367 4.826403
|
||
3 0.485756 13.218097
|
||
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= 0.485756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081190 2.209280
|
||
2 0.177402 4.827353
|
||
3 0.485797 13.219198
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.612014350409325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7449 %
|
||
|
||
||T1||/||T2|| : 10.3906
|
||
|
||
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 | 9 | | 0.982829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.022694 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.020659 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 10.5171
|
||
|
||
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 | 17 | | 0.978668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0517 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1571 % / 71.7912 %
|
||
|
||
||T1||/||T2|| : 0.5164
|
||
|
||
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 | 34 | | 0.145113 |
|
||
| 6 1 | 1 1 | 1 | | -0.421365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.614336 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.205147 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.506613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.091764
|
||
|
||
|
||
Printed all double excitations greater than 0.177706
|
||
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= 0.177402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102031 2.776393
|
||
2 0.196909 5.358175
|
||
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= 0.196909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101069 2.750232
|
||
2 0.195979 5.332860
|
||
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= 0.195979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101115 2.751476
|
||
2 0.196023 5.334044
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.901788435216176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.8053 %
|
||
|
||
||T1||/||T2|| : 10.1414
|
||
|
||
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 | 9 | | 0.981663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026936 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023619 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 0.7926 %
|
||
|
||
||T1||/||T2|| : 10.4701
|
||
|
||
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 | 17 | | 0.977866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.027369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019015
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105465 2.869859
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105284 2.864912
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105291 2.865120
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.992519718328651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.8181 %
|
||
|
||
||T1||/||T2|| : 10.0906
|
||
|
||
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 | 9 | | 0.981384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027706 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024188 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.522877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1072129397 2.9174124953
|
||
2 0.2043249023 5.5599634198
|
||
3 0.4572900088 12.4434941236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.990598011071256
|
||
@@ 7 2 -108.893486048515669
|
||
@@ 7 3 -108.640520942050216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5366 %
|
||
|
||
Double Excitation Contribution : 3.4634 %
|
||
|
||
||T1||/||T2|| : 5.2795
|
||
|
||
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 | 9 | | 0.978351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058472 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196506
|
||
|
||
Printed all double excitations greater than 0.037221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4918 %
|
||
|
||
Double Excitation Contribution : 3.5082 %
|
||
|
||
||T1||/||T2|| : 5.2445
|
||
|
||
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 | 20 | | 0.975067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051015 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.049120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196461
|
||
|
||
Printed all double excitations greater than 0.037460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.8260 %
|
||
|
||
Double Excitation Contribution : 65.1740 %
|
||
|
||
||T1||/||T2|| : 0.7310
|
||
|
||
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 | | -0.573909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.252162 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602435 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.183301 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.118027
|
||
|
||
Printed all double excitations greater than 0.161461
|
||
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= 0.457290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115439 3.141245
|
||
2 0.211682 5.760156
|
||
3 0.461479 12.557483
|
||
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= 0.461479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114957 3.128147
|
||
2 0.211244 5.748250
|
||
3 0.461227 12.550629
|
||
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= 0.461227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114985 3.128895
|
||
2 0.211269 5.748932
|
||
3 0.461246 12.551146
|
||
|
||
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.636564810647812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3801 %
|
||
|
||
Double Excitation Contribution : 3.6199 %
|
||
|
||
||T1||/||T2|| : 5.1600
|
||
|
||
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 | 9 | | 0.977530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063924 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043243 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.038328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4497 %
|
||
|
||
Double Excitation Contribution : 3.5503 %
|
||
|
||
||T1||/||T2|| : 5.2122
|
||
|
||
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 | 20 | | 0.974740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051629 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.048713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.7824 %
|
||
|
||
Double Excitation Contribution : 64.2176 %
|
||
|
||
||T1||/||T2|| : 0.7465
|
||
|
||
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 | | -0.581501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247471 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597524 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.181637 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.119637
|
||
|
||
Printed all double excitations greater than 0.160272
|
||
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= 0.211269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136646 3.718323
|
||
2 0.231719 6.305393
|
||
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= 0.231719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135280 3.681163
|
||
2 0.230385 6.269085
|
||
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= 0.230385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135367 3.683520
|
||
2 0.230469 6.271384
|
||
|
||
Converged root to diff. -0.000084 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.867341828692389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9115 %
|
||
|
||
Double Excitation Contribution : 4.0885 %
|
||
|
||
||T1||/||T2|| : 4.8434
|
||
|
||
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 | 9 | | 0.974966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077807 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041898 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3243 %
|
||
|
||
Double Excitation Contribution : 3.6757 %
|
||
|
||
||T1||/||T2|| : 5.1191
|
||
|
||
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 | 20 | | 0.973689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052833 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.047382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038344
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141282 3.844471
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140941 3.835206
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140960 3.835717
|
||
|
||
Converged root to diff. -0.000019 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.956850923766012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7696 %
|
||
|
||
Double Excitation Contribution : 4.2304 %
|
||
|
||
||T1||/||T2|| : 4.7580
|
||
|
||
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 | 9 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.081521 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041393 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.195724
|
||
|
||
Printed all double excitations greater than 0.041136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.541893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0753506058 2.0503942839
|
||
2 0.1722265041 4.6865215741
|
||
3 0.4809189078 13.0864691743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.022460345038184
|
||
@@ 7 2 -108.925584446708584
|
||
@@ 7 3 -108.616892042990884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.7293 %
|
||
|
||
||T1||/||T2|| : 10.4545
|
||
|
||
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 | 9 | | 0.983130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021361 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019743 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1182 % / 0.7756 %
|
||
|
||
||T1||/||T2|| : 10.5297
|
||
|
||
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 | 20 | | 0.978874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7832 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7674 % / 74.4494 %
|
||
|
||
||T1||/||T2|| : 0.4651
|
||
|
||
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 | 34 | | 0.143951 |
|
||
| 7 1 | 1 1 | 1 | | -0.379280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.214411 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.633911 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.503781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
|
||
Printed all single excitations greater than 0.084340
|
||
|
||
|
||
Printed all double excitations greater than 0.181347
|
||
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= 0.480919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081650 2.221812
|
||
2 0.177811 4.838477
|
||
3 0.486180 13.229640
|
||
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= 0.486180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081150 2.208212
|
||
2 0.177367 4.826403
|
||
3 0.485756 13.218097
|
||
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= 0.485756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081190 2.209280
|
||
2 0.177402 4.827353
|
||
3 0.485797 13.219198
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.612014350409325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7449 %
|
||
|
||
||T1||/||T2|| : 10.3906
|
||
|
||
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 | 9 | | 0.982829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.022694 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.020659 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 10.5171
|
||
|
||
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 | 20 | | 0.978668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.0517 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1571 % / 71.7912 %
|
||
|
||
||T1||/||T2|| : 0.5164
|
||
|
||
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 | 34 | | 0.145113 |
|
||
| 7 1 | 1 1 | 1 | | -0.421365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.205147 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.614336 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.506613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9353
|
||
|
||
|
||
Printed all single excitations greater than 0.091764
|
||
|
||
|
||
Printed all double excitations greater than 0.177706
|
||
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= 0.177402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102031 2.776393
|
||
2 0.196909 5.358175
|
||
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= 0.196909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101069 2.750232
|
||
2 0.195979 5.332860
|
||
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= 0.195979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101115 2.751476
|
||
2 0.196023 5.334044
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.901788435216176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0371 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.8053 %
|
||
|
||
||T1||/||T2|| : 10.1414
|
||
|
||
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 | 9 | | 0.981663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026936 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023619 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1114 % / 0.7926 %
|
||
|
||
||T1||/||T2|| : 10.4701
|
||
|
||
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 | 20 | | 0.977866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.027369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019015
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105465 2.869859
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105284 2.864912
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105291 2.865120
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.992519718328651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.8181 %
|
||
|
||
||T1||/||T2|| : 10.0906
|
||
|
||
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 | 9 | | 0.981384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027706 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024188 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.785698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0542469341 -1.4761341653
|
||
2 -0.0160027469 -0.4354568954
|
||
3 0.6920736192 18.8322811530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.152057884879540
|
||
@@ 8 2 -109.113813697742557
|
||
@@ 8 3 -108.405737331625900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -1.4761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4985 %
|
||
|
||
Double Excitation Contribution : 2.5015 %
|
||
|
||
||T1||/||T2|| : 6.2431
|
||
|
||
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 | 15 | | 0.697681 |
|
||
| 7 2 | 1 1 | 7 | | -0.697681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.033349 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.033349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197483
|
||
|
||
Printed all double excitations greater than 0.031632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.4355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5508 %
|
||
|
||
Double Excitation Contribution : 3.4492 %
|
||
|
||
||T1||/||T2|| : 5.2908
|
||
|
||
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 | 15 | | 0.694542 |
|
||
| 7 2 | 1 1 | 7 | | 0.694542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072415 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196521
|
||
|
||
Printed all double excitations greater than 0.037144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1581 %
|
||
|
||
Double Excitation Contribution : 97.8419 %
|
||
|
||
||T1||/||T2|| : 0.1485
|
||
|
||
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 | 16 | | -0.088882 |
|
||
| 7 2 | 2 1 | 8 | | -0.088882 |
|
||
| 8 1 | 1 2 | 4 | | -0.068813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.668228 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.668228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.029381
|
||
|
||
Printed all double excitations greater than 0.197830
|
||
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= 0.692074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.006174 -0.167992
|
||
2 0.026371 0.717594
|
||
3 0.709370 19.302930
|
||
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= 0.709370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.013588 -0.369742
|
||
2 0.019788 0.538463
|
||
3 0.706521 19.225411
|
||
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= 0.706521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.012329 -0.335494
|
||
2 0.020904 0.568829
|
||
3 0.706996 19.238352
|
||
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= 0.706996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 -0.012537 -0.341140
|
||
2 0.020720 0.563820
|
||
3 0.706918 19.236214
|
||
|
||
Converged root to diff. 0.000079 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.390893079177218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.3411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8438 %
|
||
|
||
Double Excitation Contribution : 2.1562 %
|
||
|
||
||T1||/||T2|| : 6.7364
|
||
|
||
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 | 15 | | 0.698731 |
|
||
| 7 2 | 1 1 | 7 | | -0.698731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.005885 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006526 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.005885 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006526 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008297 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008297 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011981 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.008046 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009752 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007222 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009752 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013297 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.011974 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011517 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011517 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011974 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.005990 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011981 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.005990 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007222 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009752 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.008046 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009752 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013297 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006477 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006477 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014269 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022932 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009276 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008196 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022932 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007382 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007508 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008027 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006429 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.008034 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024134 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.008034 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008696 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006429 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024134 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008696 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008734 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014269 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009276 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022932 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022932 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008196 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008027 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007382 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007508 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006429 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.008034 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006429 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008696 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.008034 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024134 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024134 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008696 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008734 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011981 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.022589 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009752 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007572 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015859 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011451 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.023412 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007518 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009752 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006264 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016316 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006280 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006716 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006619 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.026118 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013297 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009893 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007000 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007159 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.005880 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009740 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011981 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.023412 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007518 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009752 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007572 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011451 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.022589 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009752 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.026118 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006619 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013297 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009893 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007000 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009740 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016316 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006280 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015859 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006264 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007159 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.005880 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.197832
|
||
|
||
Printed all double excitations greater than 0.005874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7930 %
|
||
|
||
Double Excitation Contribution : 3.2070 %
|
||
|
||
||T1||/||T2|| : 5.4938
|
||
|
||
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 | 15 | | 0.695280 |
|
||
| 7 2 | 1 1 | 7 | | 0.695280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073661 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
Printed all double excitations greater than 0.035816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0123 %
|
||
|
||
Double Excitation Contribution : 96.9877 %
|
||
|
||
||T1||/||T2|| : 0.1762
|
||
|
||
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 | 16 | | -0.109325 |
|
||
| 7 2 | 2 1 | 8 | | -0.109325 |
|
||
| 8 1 | 1 2 | 4 | | -0.070419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.659633 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.659633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.034712
|
||
|
||
Printed all double excitations greater than 0.196965
|
||
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= 0.020720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113431 3.086602
|
||
2 0.135469 3.686300
|
||
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= 0.135469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103393 2.813473
|
||
2 0.126082 3.430856
|
||
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= 0.126082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104291 2.837889
|
||
2 0.126919 3.453647
|
||
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= 0.126919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104211 2.835736
|
||
2 0.126845 3.451631
|
||
|
||
Converged root to diff. 0.000074 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.970965852820171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7567 %
|
||
|
||
Double Excitation Contribution : 2.2433 %
|
||
|
||
||T1||/||T2|| : 6.6013
|
||
|
||
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 | 15 | | 0.697379 |
|
||
| 7 2 | 1 1 | 7 | | -0.697379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006689 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006645 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006689 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006645 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010019 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007356 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010019 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007356 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009321 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009321 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012520 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024147 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.007949 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008903 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019344 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010669 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008903 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013871 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014689 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013355 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013355 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014689 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012520 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019344 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010669 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008903 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024147 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.007949 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008903 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013871 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006733 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006733 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015096 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023961 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006001 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009697 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008446 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023961 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008446 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006790 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007860 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006162 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007570 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006001 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009588 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007288 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007288 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006652 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007914 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025146 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007914 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008971 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006652 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025146 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008971 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009101 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015096 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006001 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006001 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009697 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023961 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006162 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008446 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023961 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008446 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007570 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006790 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007860 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009588 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006652 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007914 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006652 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007288 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008971 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007914 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007288 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025146 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025146 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008971 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009101 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012520 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008260 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008903 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017434 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006952 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007706 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008903 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006132 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018769 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006136 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006778 |
|
||
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006108 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015831 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013871 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010160 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007437 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007194 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006412 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010202 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012520 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007706 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008903 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006952 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008260 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008903 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015831 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013871 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010160 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007437 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010202 |
|
||
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006108 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018769 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006136 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017434 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006132 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007194 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006412 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197744
|
||
|
||
Printed all double excitations greater than 0.005991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3922 %
|
||
|
||
Double Excitation Contribution : 3.6078 %
|
||
|
||
||T1||/||T2|| : 5.1689
|
||
|
||
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 | 15 | | 0.692945 |
|
||
| 7 2 | 1 1 | 7 | | 0.692945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074693 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196359
|
||
|
||
Printed all double excitations greater than 0.037988
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106324 2.893211
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106133 2.888031
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106150 2.888489
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.991660932853947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7407 %
|
||
|
||
Double Excitation Contribution : 2.2593 %
|
||
|
||
||T1||/||T2|| : 6.5774
|
||
|
||
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 | 15 | | 0.697294 |
|
||
| 7 2 | 1 1 | 7 | | -0.697294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006710 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006641 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006710 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006641 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010161 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007415 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010161 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007415 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009342 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009342 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012525 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024691 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.008155 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008890 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019786 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010858 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008890 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013876 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014736 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013383 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013383 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014736 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012525 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019786 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010858 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008890 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024691 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.008155 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008890 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013876 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006740 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006740 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015107 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023972 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009702 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008449 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023972 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008449 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006773 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007864 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006166 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007555 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009666 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007318 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007318 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006655 |
|
||
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007909 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025156 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007909 |
|
||
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008974 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006655 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025156 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008974 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009105 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015107 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009702 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023972 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006166 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008449 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023972 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008449 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007555 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006773 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007864 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009666 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006655 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007909 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006655 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007318 |
|
||
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008974 |
|
||
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007909 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007318 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025156 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025156 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008974 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009105 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012525 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008451 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008890 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017450 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006853 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.008258 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008890 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006126 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018803 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006130 |
|
||
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006777 |
|
||
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006111 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015625 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013876 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010159 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007439 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007192 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006419 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010208 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012525 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.008258 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008890 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006853 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008451 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008890 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015625 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013876 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010159 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007439 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010208 |
|
||
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006111 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018803 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006130 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017450 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006126 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007192 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006419 |
|
||
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197728
|
||
|
||
Printed all double excitations greater than 0.006012
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.716739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0018933316 -0.0515201729
|
||
2 0.0322057142 0.8763620633
|
||
3 0.5904457177 16.0668452791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.099704282378653
|
||
@@ 8 2 -109.065605236587245
|
||
@@ 8 3 -108.507365233117909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.0515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.4699 %
|
||
|
||
||T1||/||T2|| : 12.9998
|
||
|
||
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 | 15 | | 0.702682 |
|
||
| 7 2 | 1 1 | 7 | | 0.702682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003449 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003543 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003449 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003543 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005913 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003701 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005913 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003701 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005335 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005335 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.003402 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005713 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003249 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006930 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006930 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003249 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003104 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003104 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008543 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005713 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.003402 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003744 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003744 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007501 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012309 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003229 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004742 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004268 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003495 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003278 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007206 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003399 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003853 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003748 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003860 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003257 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004219 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003297 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011133 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011466 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003202 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003376 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012678 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004112 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004061 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004716 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003219 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005829 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004046 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004475 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004621 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007501 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003495 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003278 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004742 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007206 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012309 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004268 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003860 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003399 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003853 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003748 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003229 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004219 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003257 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003376 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004061 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003219 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003297 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004046 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.011133 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011466 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003202 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004112 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005829 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004716 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012678 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004475 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004621 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005913 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006314 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012200 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003960 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005042 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004619 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003420 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004120 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.005057 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008788 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003188 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009777 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007032 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004267 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005291 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003808 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003071 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003719 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003270 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003349 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005237 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005913 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006314 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008543 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004120 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.005057 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003960 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004619 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003420 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012200 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009777 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007032 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004267 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005291 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003808 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003071 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003349 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005237 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008788 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003188 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005042 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003719 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.8766 %
|
||
|
||
||T1||/||T2|| : 9.9081
|
||
|
||
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 | 15 | | 0.702203 |
|
||
| 7 2 | 1 1 | 7 | | -0.702203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.039072 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.039072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8223 % / 97.4099 %
|
||
|
||
||T1||/||T2|| : 0.1342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 8 1 | 1 2 | 4 | | -0.121261 |
|
||
| 8 1 | 3 2 | 6 | | -0.028317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680652 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.026592
|
||
|
||
|
||
Printed all double excitations greater than 0.198224
|
||
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= 0.590446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024209 0.658764
|
||
2 0.057134 1.554702
|
||
3 0.600920 16.351877
|
||
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= 0.600920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022473 0.611514
|
||
2 0.055450 1.508882
|
||
3 0.600113 16.329896
|
||
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= 0.600113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022601 0.615000
|
||
2 0.055575 1.512286
|
||
3 0.600174 16.331563
|
||
|
||
Converged root to diff. -0.000061 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.497637037191907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.4662 %
|
||
|
||
||T1||/||T2|| : 13.1438
|
||
|
||
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 | 15 | | 0.702424 |
|
||
| 7 2 | 1 1 | 7 | | 0.702424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003573 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003544 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003573 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003544 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006864 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004109 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006864 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004109 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005473 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005473 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008111 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003431 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007092 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007092 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003431 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003096 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003096 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007675 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008111 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003796 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003796 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007591 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012405 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003360 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004782 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004292 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003552 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003319 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007266 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003337 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003898 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003781 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 |
|
||
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003063 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003251 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004464 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003482 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.009840 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011812 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003405 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012762 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004139 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004050 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004765 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003241 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005870 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004068 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004499 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007591 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003552 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003319 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004782 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007266 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012405 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004292 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003337 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003898 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003781 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003360 |
|
||
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003063 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004464 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003251 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003405 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004050 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003241 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003482 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004068 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009840 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011812 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004139 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005870 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004765 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012762 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004499 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004682 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005966 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006377 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009709 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003973 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005170 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004294 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004988 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008940 |
|
||
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003160 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008468 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007091 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004268 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005314 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003856 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003096 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003724 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003315 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003362 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005286 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005966 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006377 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007675 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004988 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003973 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004294 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009709 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008468 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007091 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004268 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005314 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003856 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003096 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003362 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005286 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008940 |
|
||
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003160 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005170 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003724 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.003034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1227 % / 0.8821 %
|
||
|
||
||T1||/||T2|| : 9.9259
|
||
|
||
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 | 15 | | 0.701960 |
|
||
| 7 2 | 1 1 | 7 | | -0.701960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038933 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8232 % / 97.3344 %
|
||
|
||
||T1||/||T2|| : 0.1370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 8 1 | 1 2 | 4 | | -0.123764 |
|
||
| 8 1 | 3 2 | 6 | | -0.028616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679921 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.027147
|
||
|
||
|
||
Printed all double excitations greater than 0.198149
|
||
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= 0.055575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.071370 1.942073
|
||
2 0.104302 2.838206
|
||
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= 0.104302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068899 1.874838
|
||
2 0.101746 2.768643
|
||
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= 0.101746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069035 1.878545
|
||
2 0.101889 2.772533
|
||
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= 0.101889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069028 1.878346
|
||
2 0.101881 2.772329
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.995929725139774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0933 % / 0.4933 %
|
||
|
||
||T1||/||T2|| : 13.0177
|
||
|
||
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 | 15 | | 0.701582 |
|
||
| 7 2 | 1 1 | 7 | | 0.701582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003925 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003475 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003925 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003475 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008899 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004964 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008899 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004964 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005791 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005791 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003858 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012437 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004242 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003771 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007309 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007309 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003771 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005780 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012437 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004242 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003858 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003944 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003944 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007743 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012497 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003587 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004844 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003631 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007353 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003168 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003976 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003820 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003078 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003670 |
|
||
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003074 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003559 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004957 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003821 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006951 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012294 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003081 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003454 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012824 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004179 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004000 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004847 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003274 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005923 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004530 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004783 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007743 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003631 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004844 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007353 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003078 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012497 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003670 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003168 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003976 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003820 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003587 |
|
||
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003074 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003559 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004957 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003454 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004000 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003274 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003821 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006951 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012294 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004179 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005923 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004847 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012824 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004530 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003081 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004783 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006043 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006461 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004865 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005312 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003441 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003714 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004887 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009049 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005595 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007161 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004219 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005303 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003891 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003142 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003713 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003356 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003371 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005373 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006043 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006461 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005780 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003714 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004887 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003441 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004865 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005595 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007161 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005303 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003891 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003142 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003371 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005373 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009049 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005312 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003713 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199412
|
||
|
||
|
||
Printed all double excitations greater than 0.003064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1069 % / 0.9114 %
|
||
|
||
||T1||/||T2|| : 9.8590
|
||
|
||
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 | 15 | | 0.701207 |
|
||
| 7 2 | 1 1 | 7 | | -0.701207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037722 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020183
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.069028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070710 1.924115
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.070710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070628 1.921893
|
||
|
||
Converged root to diff. 0.000082 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.027182682979017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0929 % / 0.4949 %
|
||
|
||
||T1||/||T2|| : 13.0056
|
||
|
||
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 | 15 | | 0.701542 |
|
||
| 7 2 | 1 1 | 7 | | 0.701542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003939 |
|
||
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003471 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003939 |
|
||
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003471 |
|
||
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008972 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004997 |
|
||
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008972 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004997 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005802 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005802 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004018 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012577 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004305 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007311 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007311 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 |
|
||
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 |
|
||
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005709 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012577 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004305 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004018 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003950 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003950 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007748 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003593 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004846 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 |
|
||
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003632 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 |
|
||
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007355 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003162 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003978 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003821 |
|
||
| 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003080 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003665 |
|
||
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003073 |
|
||
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003587 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004974 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003829 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006847 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012295 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003080 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003456 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012823 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004180 |
|
||
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003997 |
|
||
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004849 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003275 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005924 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004531 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004787 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007748 |
|
||
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003632 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004846 |
|
||
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007355 |
|
||
| 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003080 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003665 |
|
||
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003162 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003978 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003821 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003593 |
|
||
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003073 |
|
||
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003587 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004974 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003456 |
|
||
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003997 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003275 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003829 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006847 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012295 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004180 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005924 |
|
||
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004849 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012823 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004531 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003080 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004787 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006045 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006463 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004687 |
|
||
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005313 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003402 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003896 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004885 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009046 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005496 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007163 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004216 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005300 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003888 |
|
||
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003145 |
|
||
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003712 |
|
||
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003355 |
|
||
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003370 |
|
||
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005376 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006045 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006463 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005709 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003896 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004885 |
|
||
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003402 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004687 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005496 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007163 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004216 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005300 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003888 |
|
||
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003145 |
|
||
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003370 |
|
||
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005376 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009046 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005313 |
|
||
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003712 |
|
||
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003067
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
Total MP2 energy: -109.2076571159
|
||
Total CC2 energy: -109.2892669957
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5529531 | 15.04662 | 121359.182 | 75.76 |
|
||
| ^1Ag | 2 | 0.6143413 | 16.71708 | 134832.340 | 56.20 |
|
||
| ^1Ag | 3 | 0.6413335 | 17.45157 | 140756.426 | 80.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5085786 | 13.83913 | 111620.092 | 93.32 |
|
||
| ^3Ag | 2 | 0.6187847 | 16.83799 | 135807.532 | 95.75 |
|
||
| ^3Ag | 3 | 0.6616725 | 18.00502 | 145220.324 | 69.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4526364 | 12.31686 | 99342.200 | 70.09 |
|
||
| ^1B3u | 2 | 0.6740442 | 18.34168 | 147935.606 | 92.18 |
|
||
| ^1B3u | 3 | 0.7238289 | 19.69639 | 158862.088 | 76.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4107270 | 11.17645 | 90144.149 | 92.64 |
|
||
| ^3B3u | 2 | 0.6539650 | 17.79529 | 143528.727 | 97.38 |
|
||
| ^3B3u | 3 | 0.6998158 | 19.04296 | 153591.815 | 86.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4526372 | 12.31688 | 99342.373 | 70.09 |
|
||
| ^1B2u | 2 | 0.6740446 | 18.34169 | 147935.680 | 92.18 |
|
||
| ^1B2u | 3 | 0.7238261 | 19.69631 | 158861.459 | 76.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4107291 | 11.17651 | 90144.620 | 92.64 |
|
||
| ^3B2u | 2 | 0.6539648 | 17.79529 | 143528.672 | 97.38 |
|
||
| ^3B2u | 3 | 0.6998106 | 19.04282 | 153590.673 | 86.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6523867 | 17.75234 | 143182.325 | 28.16 |
|
||
| ^1B1g | 2 | 0.6606790 | 17.97799 | 145002.273 | 27.52 |
|
||
| ^1B1g | 3 | 0.7437469 | 20.23838 | 163233.565 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6596292 | 17.94942 | 144771.883 | 59.71 |
|
||
| ^3B1g | 2 | 0.6620567 | 18.01548 | 145304.659 | 62.45 |
|
||
| ^3B1g | 3 | 0.7441764 | 20.25007 | 163327.844 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3191964 | 8.68578 | 70055.510 | 96.37 |
|
||
| ^1B1u | 2 | 0.3520587 | 9.58001 | 77267.958 | 94.78 |
|
||
| ^1B1u | 3 | 0.4163607 | 11.32975 | 91380.607 | 92.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1851634 | 5.03855 | 40638.666 | 99.17 |
|
||
| ^3B1u | 2 | 0.2390783 | 6.50565 | 52471.622 | 99.14 |
|
||
| ^3B1u | 3 | 0.3180619 | 8.65490 | 69806.513 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 |
|
||
| ^1B2g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 |
|
||
| ^1B2g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 |
|
||
| ^3B2g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 |
|
||
| ^3B2g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 |
|
||
| ^1B3g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 |
|
||
| ^1B3g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 |
|
||
| ^3B3g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 |
|
||
| ^3B3g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2854136 | 7.76650 | 62641.048 | 97.02 |
|
||
| ^1Au | 2 | 0.3191966 | 8.68578 | 70055.557 | 96.37 |
|
||
| ^1Au | 3 | 0.8750110 | 23.81026 | 192042.722 | 87.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2390761 | 6.50559 | 52471.145 | 99.14 |
|
||
| ^3Au | 2 | 0.2811554 | 7.65063 | 61706.471 | 98.87 |
|
||
| ^3Au | 3 | 0.8733492 | 23.76504 | 191677.983 | 96.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7363138703
|
||
2 ^1Ag -108.6749256476
|
||
3 ^1Ag -108.6479335261
|
||
1 ^3Ag -108.7806884298
|
||
2 ^3Ag -108.6704823421
|
||
3 ^3Ag -108.6275945090
|
||
1 ^1B3u -108.8366306256
|
||
2 ^1B3u -108.6152227725
|
||
3 ^1B3u -108.5654380562
|
||
1 ^3B3u -108.8785400299
|
||
2 ^3B3u -108.6353019892
|
||
3 ^3B3u -108.5894511895
|
||
1 ^1B2u -108.8366298355
|
||
2 ^1B2u -108.6152224343
|
||
3 ^1B2u -108.5654409235
|
||
1 ^3B2u -108.8785378817
|
||
2 ^3B2u -108.6353022428
|
||
3 ^3B2u -108.5894563926
|
||
1 ^1B1g -108.6368803149
|
||
2 ^1B1g -108.6285880224
|
||
3 ^1B1g -108.5455201444
|
||
1 ^3B1g -108.6296377547
|
||
2 ^3B1g -108.6272102478
|
||
3 ^3B1g -108.5450905769
|
||
1 ^1B1u -108.9700706045
|
||
2 ^1B1u -108.9372082695
|
||
3 ^1B1u -108.8729063112
|
||
1 ^3B1u -109.1041036064
|
||
2 ^3B1u -109.0501886936
|
||
3 ^3B1u -108.9712051168
|
||
1 ^1B2g -109.0174706101
|
||
2 ^1B2g -108.8836225961
|
||
3 ^1B2g -108.6733908005
|
||
1 ^3B2g -109.0525923588
|
||
2 ^3B2g -108.9264697181
|
||
3 ^3B2g -108.6818467157
|
||
1 ^1B3g -109.0174706101
|
||
2 ^1B3g -108.8836225961
|
||
3 ^1B3g -108.6733908005
|
||
1 ^3B3g -109.0525923588
|
||
2 ^3B3g -108.9264697181
|
||
3 ^3B3g -108.6818467157
|
||
1 ^1Au -109.0038533764
|
||
2 ^1Au -108.9700703889
|
||
3 ^1Au -108.4142559643
|
||
1 ^3Au -109.0501908678
|
||
2 ^3Au -109.0081116223
|
||
3 ^3Au -108.4159178383
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
Total RSTAR energy: -109.2892669957
|
||
Total CCSD energy: -109.0209546695
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1914082 | 5.20848 | 42009.251 | 0.92 |
|
||
| ^1Ag | 2 | 0.3563278 | 9.69617 | 78204.906 | 0.74 |
|
||
| ^1Ag | 3 | 0.3828266 | 10.41724 | 84020.722 | 2.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3347938 | 9.11020 | 73478.739 | 3.09 |
|
||
| ^3Ag | 2 | 0.3887364 | 10.57806 | 85317.786 | 5.32 |
|
||
| ^3Ag | 3 | 0.5061122 | 13.77201 | 111078.777 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3070619 | 8.35558 | 67392.290 | 9.71 |
|
||
| ^1B3u | 2 | 0.3390427 | 9.22582 | 74411.263 | 0.02 |
|
||
| ^1B3u | 3 | 0.3935773 | 10.70978 | 86380.234 | 2.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2557640 | 6.95969 | 56133.707 | 1.50 |
|
||
| ^3B3u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 |
|
||
| ^3B3u | 3 | 0.3523291 | 9.58736 | 77327.299 | 3.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3070617 | 8.35558 | 67392.262 | 9.71 |
|
||
| ^1B2u | 2 | 0.3390427 | 9.22582 | 74411.262 | 0.02 |
|
||
| ^1B2u | 3 | 0.3935773 | 10.70978 | 86380.226 | 2.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2557640 | 6.95969 | 56133.708 | 1.50 |
|
||
| ^3B2u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 |
|
||
| ^3B2u | 3 | 0.3302986 | 8.98788 | 72492.160 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2600130 | 7.07531 | 57066.253 | 0.02 |
|
||
| ^1B1g | 2 | 0.3202365 | 8.71408 | 70283.793 | 2.21 |
|
||
| ^1B1g | 3 | 0.3374162 | 9.18156 | 74054.306 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1928101 | 5.24663 | 42316.934 | 0.16 |
|
||
| ^3B1g | 2 | 0.2549648 | 6.93794 | 55958.295 | 0.53 |
|
||
| ^3B1g | 3 | 0.3507014 | 9.54307 | 76970.050 | 4.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1798915 | 4.89510 | 39481.614 | 94.06 |
|
||
| ^1B1u | 2 | 0.2441689 | 6.64417 | 53588.884 | 94.45 |
|
||
| ^1B1u | 3 | 0.5514964 | 15.00698 | 121039.458 | 88.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | -0.0103870 | -0.28264 | -2279.682 | 99.46 |
|
||
| ^3B1u | 2 | 0.0861205 | 2.34346 | 18901.273 | 99.30 |
|
||
| ^3B1u | 3 | 0.2074461 | 5.64489 | 45529.148 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 |
|
||
| ^1B2g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 |
|
||
| ^1B2g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 |
|
||
| ^3B2g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 |
|
||
| ^3B2g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 |
|
||
| ^1B3g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 |
|
||
| ^1B3g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 |
|
||
| ^3B3g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 |
|
||
| ^3B3g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1559017 | 4.24230 | 34216.477 | 95.95 |
|
||
| ^1Au | 2 | 0.1798915 | 4.89510 | 39481.615 | 94.06 |
|
||
| ^1Au | 3 | 0.7856978 | 21.37992 | 172440.734 | 71.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0861206 | 2.34346 | 18901.278 | 99.30 |
|
||
| ^3Au | 2 | 0.1294182 | 3.52165 | 28404.019 | 98.85 |
|
||
| ^3Au | 3 | 0.7167385 | 19.50345 | 157305.921 | 4.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8295464366
|
||
2 ^1Ag -108.6646268963
|
||
3 ^1Ag -108.6381280877
|
||
1 ^3Ag -108.6861608976
|
||
2 ^3Ag -108.6322182316
|
||
3 ^3Ag -108.5148425170
|
||
1 ^1B3u -108.7138928002
|
||
2 ^1B3u -108.6819120046
|
||
3 ^1B3u -108.6273773609
|
||
1 ^3B3u -108.7651906773
|
||
2 ^3B3u -108.6962888250
|
||
3 ^3B3u -108.6686255667
|
||
1 ^1B2u -108.7138929277
|
||
2 ^1B2u -108.6819120119
|
||
3 ^1B2u -108.6273773953
|
||
1 ^3B2u -108.7651906726
|
||
2 ^3B2u -108.6962888228
|
||
3 ^3B2u -108.6906560811
|
||
1 ^1B1g -108.7609416881
|
||
2 ^1B1g -108.7007181436
|
||
3 ^1B1g -108.6835384209
|
||
1 ^3B1g -108.8281445286
|
||
2 ^3B1g -108.7659899166
|
||
3 ^3B1g -108.6702533136
|
||
1 ^1B1u -108.8410631987
|
||
2 ^1B1u -108.7767857458
|
||
3 ^1B1u -108.4694583165
|
||
1 ^3B1u -109.0313416638
|
||
2 ^3B1u -108.9348341319
|
||
3 ^3B1u -108.8135086051
|
||
1 ^1B2g -108.8500209290
|
||
2 ^1B2g -108.7516880661
|
||
3 ^1B2g -108.4980776942
|
||
1 ^3B2g -108.8989065828
|
||
2 ^3B2g -108.8013525834
|
||
3 ^3B2g -108.4790621278
|
||
1 ^1B3g -108.8500209290
|
||
2 ^1B3g -108.7516880661
|
||
3 ^1B3g -108.4980776942
|
||
1 ^3B3g -108.8989065828
|
||
2 ^3B3g -108.8013525834
|
||
3 ^3B3g -108.4790621278
|
||
1 ^1Au -108.8650529256
|
||
2 ^1Au -108.8410631952
|
||
3 ^1Au -108.2352568692
|
||
1 ^3Au -108.9348341087
|
||
2 ^3Au -108.8915364356
|
||
3 ^3Au -108.3042161487
|
||
|
||
|
||
Total SCF energy: -108.4784651770
|
||
Total RSTAR energy: -109.0209546695
|
||
Total CC3 energy: -109.0978109508
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1435074 | 3.90503 | 31496.228 | 0.71 |
|
||
| ^1Ag | 2 | 0.2221808 | 6.04585 | 48763.042 | 0.02 |
|
||
| ^1Ag | 3 | 0.2681630 | 7.29709 | 58854.982 | 1.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1485364 | 4.04188 | 32599.981 | 0.18 |
|
||
| ^3Ag | 2 | 0.2575194 | 7.00746 | 56518.974 | 2.48 |
|
||
| ^3Ag | 3 | 0.3288221 | 8.94770 | 72168.102 | 4.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 |
|
||
| ^1B3u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 |
|
||
| ^1B3u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 |
|
||
| ^3B3u | 2 | 0.2586202 | 7.03741 | 56760.575 | 10.10 |
|
||
| ^3B3u | 3 | 0.2754419 | 7.49515 | 60452.504 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 |
|
||
| ^1B2u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 |
|
||
| ^1B2u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 |
|
||
| ^3B2u | 2 | 0.2586205 | 7.03742 | 56760.649 | 10.10 |
|
||
| ^3B2u | 3 | 0.2754432 | 7.49519 | 60452.791 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2221806 | 6.04584 | 48762.997 | 0.02 |
|
||
| ^1B1g | 2 | 0.2681574 | 7.29693 | 58853.745 | 0.88 |
|
||
| ^1B1g | 3 | 0.2845818 | 7.74387 | 62458.493 | 0.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1485343 | 4.04182 | 32599.511 | 0.18 |
|
||
| ^3B1g | 2 | 0.2007008 | 5.46135 | 44048.733 | 0.51 |
|
||
| ^3B1g | 3 | 0.3048329 | 8.29493 | 66903.094 | 1.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1215844 | 3.30848 | 26684.692 | 96.61 |
|
||
| ^1B1u | 2 | 0.1268471 | 3.45168 | 27839.718 | 96.39 |
|
||
| ^1B1u | 3 | 0.3419951 | 9.30616 | 75059.238 | 92.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0105168 | 0.28618 | 2308.164 | 99.38 |
|
||
| ^3B1u | 2 | 0.0706359 | 1.92210 | 15502.794 | 99.41 |
|
||
| ^3B1u | 3 | 0.1937909 | 5.27332 | 42532.182 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 |
|
||
| ^1B2g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 |
|
||
| ^1B2g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 |
|
||
| ^3B2g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 |
|
||
| ^3B2g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 |
|
||
| ^1B3g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 |
|
||
| ^1B3g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 |
|
||
| ^3B3g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 |
|
||
| ^3B3g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1061500 | 2.88849 | 23297.236 | 97.74 |
|
||
| ^1Au | 2 | 0.1268451 | 3.45163 | 27839.281 | 96.39 |
|
||
| ^1Au | 3 | 0.7069179 | 19.23621 | 155150.538 | 3.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0706283 | 1.92189 | 15501.113 | 99.41 |
|
||
| ^3Au | 2 | 0.1018812 | 2.77233 | 22360.344 | 98.98 |
|
||
| ^3Au | 3 | 0.6001739 | 16.33156 | 131722.947 | 1.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9543035738
|
||
2 ^1Ag -108.8756301829
|
||
3 ^1Ag -108.8296479175
|
||
1 ^3Ag -108.9492745076
|
||
2 ^3Ag -108.8402915559
|
||
3 ^3Ag -108.7689888811
|
||
1 ^1B3u -108.8552855142
|
||
2 ^1B3u -108.8158122681
|
||
3 ^1B3u -108.7701458488
|
||
1 ^3B3u -108.9106635278
|
||
2 ^3B3u -108.8391907413
|
||
3 ^3B3u -108.8223690720
|
||
1 ^1B2u -108.8552855142
|
||
2 ^1B2u -108.8158122681
|
||
3 ^1B2u -108.7701458488
|
||
1 ^3B2u -108.9106635283
|
||
2 ^3B2u -108.8391904031
|
||
3 ^3B2u -108.8223677656
|
||
1 ^1B1g -108.8756303861
|
||
2 ^1B1g -108.8296535533
|
||
3 ^1B1g -108.8132291143
|
||
1 ^3B1g -108.9492766501
|
||
2 ^3B1g -108.8971101538
|
||
3 ^3B1g -108.7929780205
|
||
1 ^1B1u -108.9762265469
|
||
2 ^1B1u -108.9709638605
|
||
3 ^1B1u -108.7558158945
|
||
1 ^3B1u -109.0872941812
|
||
2 ^3B1u -109.0271750230
|
||
3 ^3B1u -108.9040200700
|
||
1 ^1B2g -108.9568509238
|
||
2 ^1B2g -108.8673418287
|
||
3 ^1B2g -108.6365648106
|
||
1 ^3B2g -108.9925197183
|
||
2 ^3B2g -108.9017884352
|
||
3 ^3B2g -108.6120143504
|
||
1 ^1B3g -108.9568509238
|
||
2 ^1B3g -108.8673418287
|
||
3 ^1B3g -108.6365648106
|
||
1 ^3B3g -108.9925197183
|
||
2 ^3B3g -108.9017884352
|
||
3 ^3B3g -108.6120143504
|
||
1 ^1Au -108.9916609329
|
||
2 ^1Au -108.9709658528
|
||
3 ^1Au -108.3908930792
|
||
1 ^3Au -109.0271826830
|
||
2 ^3Au -108.9959297251
|
||
3 ^3Au -108.4976370372
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 10855.537 2620.371
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:19:49 2019
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 0 minutes 56 seconds
|
||
Total wall time used in DALTON: 43 minutes 41 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:19:49 2019
|
||
Host name : nazare087.cluster
|