17352 lines
766 KiB
Plaintext
17352 lines
766 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
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 09:56:25 2019
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Host name : nazare073.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/F2/DZ-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-pVDZ
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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=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.200
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||
|
||
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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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: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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|
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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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9 : 0.00000000 0.00000000 0.60000000 Isotope 1
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||
|
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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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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
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||
|
||
* Direct product table
|
||
|
||
| 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
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.830468 0.000000 1.000000 0.000000
|
||
IC 3.830468 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131936.62 MHz ( 4.400932 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 67.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
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: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.603910 -2.313174 -0.553346
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.010357
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.010357
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.486882 -1.226376 -0.186712
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.449643
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.449643
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:25 2019
|
||
Host name : nazare073.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 18
|
||
@ 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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 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 18 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 -193.705287033 6.95D+00 -1.94D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.932031
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -195.144075902 1.72D+00 -1.44D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.919330
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -195.265535650 6.70D-01 -1.21D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.939080
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -195.279997630 6.89D-02 -1.45D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.933327
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -195.280357991 1.08D-02 -3.60D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.933635
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -195.280364005 8.24D-04 -6.01D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.933574
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -195.280364042 1.27D-04 -3.78D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.933579
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -195.280364043 5.42D-06 -4.95D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.933578
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -195.280364043 4.47D-07 -1.53D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -195.280364042873 4.47D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.55794068 -3.03557117 -1.15262861 1.08406755 1.50596727
|
||
3.11704581 5.05302696 7.62951039
|
||
|
||
2 B3u -1.52970384 1.05616097 3.89099490
|
||
|
||
3 B2u -1.52970384 1.05616097 3.89099490
|
||
|
||
4 B1g 3.11704581
|
||
|
||
5 B1u -26.51411865 -1.19998141 0.87162560 2.59008147 3.33907346
|
||
4.60295559 8.13972805 9.39577271
|
||
|
||
6 B2g -0.18291337 1.56808938 6.15858698
|
||
|
||
7 B3g -0.18291337 1.56808938 6.15858698
|
||
|
||
8 Au 4.60295559
|
||
|
||
E(LUMO) : 0.87162560 au (symmetry 5)
|
||
- E(HOMO) : -0.18291337 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.05453897 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -195.280364042873
|
||
@ Nuclear repulsion: 67.500000000000
|
||
@ Electronic energy: -262.780364042873
|
||
|
||
@ Final gradient norm: 0.000000446746
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:26 2019
|
||
Host name : nazare073.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 F :s 0.7054 -0.0632 0.0168 -0.1142 0.3458 0.0000 -0.3836
|
||
2 F :s 0.0058 0.6108 0.2850 -0.4094 1.4887 0.0000 -0.7465
|
||
3 F :s -0.0011 -0.2322 0.1878 0.1052 -1.8679 -0.0000 0.8358
|
||
4 F :pz -0.0074 -0.4595 0.6685 0.4276 0.4520 -0.0000 0.2044
|
||
5 F :pz 0.0045 0.2035 -0.1732 -1.4252 -0.2636 0.0000 -0.7681
|
||
6 F :dxx -0.0017 -0.0144 0.0122 -0.0017 0.0879 -0.3093 -0.3624
|
||
7 F :dyy -0.0017 -0.0144 0.0122 -0.0017 0.0879 0.3093 -0.3624
|
||
8 F :dzz 0.0005 0.0332 -0.0315 -0.0206 0.1282 -0.0000 0.4101
|
||
|
||
Orbital 8
|
||
1 F :s 0.7358
|
||
2 F :s 3.8097
|
||
3 F :s -1.6068
|
||
5 F :pz 0.1073
|
||
6 F :dxx -0.4789
|
||
7 F :dyy -0.4789
|
||
8 F :dzz -0.8585
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7323 -0.7042 0.5097
|
||
2 F :px -0.2024 0.9319 -0.3435
|
||
3 F :dxz -0.0532 0.0698 0.6249
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7323 -0.7042 0.5097
|
||
2 F :py -0.2024 0.9319 -0.3435
|
||
3 F :dyz -0.0532 0.0698 0.6249
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6185
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7132 -0.0079 -0.0708 0.4520 -0.4895 0.0000 1.0022
|
||
2 F :s 0.0201 0.5962 0.1306 1.4680 -2.1546 0.0000 4.2410
|
||
3 F :s -0.0098 0.2659 6.6077 -8.2500 9.2050 -0.0000 0.6847
|
||
4 F :pz -0.0141 0.3738 0.1168 0.9499 0.2649 0.0000 -2.2770
|
||
5 F :pz 0.0064 -0.1202 -3.0869 1.8246 -2.8276 0.0000 0.0567
|
||
6 F :dxx -0.0013 0.0068 -0.0210 -0.0046 -0.1893 -0.4247 -0.5588
|
||
7 F :dyy -0.0013 0.0068 -0.0210 -0.0046 -0.1893 0.4247 -0.5588
|
||
8 F :dzz 0.0013 -0.0136 -0.0072 0.1948 0.1945 -0.0000 0.2965
|
||
|
||
Orbital 8
|
||
1 F :s -0.7627
|
||
2 F :s -1.0216
|
||
3 F :s 6.7027
|
||
4 F :pz 1.8164
|
||
5 F :pz -2.5579
|
||
6 F :dxx -0.5035
|
||
7 F :dyy -0.5035
|
||
8 F :dzz -0.9442
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7937 -0.9618 -1.0834
|
||
2 F :px 0.4001 1.9346 0.0197
|
||
3 F :dxz 0.0197 -0.0973 1.3384
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7937 -0.9618 -1.0834
|
||
2 F :py 0.4001 1.9346 0.0197
|
||
3 F :dyz 0.0197 -0.0973 1.3384
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.8494
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:56:26 2019
|
||
Host name : nazare073.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.5579
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.5141
|
||
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 : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -195.6011673259225176
|
||
Iter. 1: Coupled cluster CC2 energy : -195.6010721476182823
|
||
Iter. 2: Coupled cluster CC2 energy : -195.6020714897607604
|
||
Iter. 3: Coupled cluster CC2 energy : -195.6021565559236990
|
||
Iter. 4: Coupled cluster CC2 energy : -195.6021540944578021
|
||
Iter. 5: Coupled cluster CC2 energy : -195.6021541824981114
|
||
Iter. 6: Coupled cluster CC2 energy : -195.6021541856833323
|
||
|
||
CC2 energy converged to within 0.10D-07 is -195.602154185683
|
||
Final 2-norm of the CC vector function: 5.34620124D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
|
||
Total MP2 energy: -195.6011673259
|
||
|
||
Total CC2 energy: -195.6021541857
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2459474190 33.9039539246
|
||
2 1.4186563055 38.6036017916
|
||
3 1.6175032077 44.0145012463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.356206766655191
|
||
@@ 1 2 -194.183497880154675
|
||
@@ 1 3 -193.984650977956278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1898 %
|
||
|
||
Double Excitation Contribution : 0.8102 %
|
||
|
||
||T1||/||T2|| : 11.0647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.703231 |
|
||
| 7 7 | 1 1 | 23 | | -0.703231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.005083 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.007006 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.005083 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.007006 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.008283 |
|
||
| 6 2 6 2 | 2 1 1 1 | 22 11 | 242 | 0.004650 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004471 |
|
||
| 7 2 7 2 | 2 1 1 1 | 24 11 | 287 | -0.004185 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004471 |
|
||
| 6 3 6 3 | 2 1 1 1 | 22 13 | 244 | 0.004185 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.008283 |
|
||
| 7 3 7 3 | 2 1 1 1 | 24 13 | 289 | -0.004650 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.008739 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.008739 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.016614 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.006778 |
|
||
| 7 6 7 6 | 2 1 1 1 | 24 21 | 297 | -0.004736 |
|
||
| 7 6 7 6 | 1 2 1 1 | 23 22 | 275 | 0.004736 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.016614 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.006778 |
|
||
| 6 2 5 1 | 1 1 1 2 | 11 3 | 358 | 0.003807 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.008712 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.005214 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.004530 |
|
||
| 5 2 6 1 | 3 2 1 2 | 15 4 | 409 | -0.003635 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004064 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.008690 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.004890 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.005736 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.008810 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.004799 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.005605 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.004484 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.005050 |
|
||
| 5 6 6 5 | 2 1 1 1 | 14 11 | 402 | -0.004561 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.006609 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.010237 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.004423 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.005656 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.006384 |
|
||
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.004459 |
|
||
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.003935 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.006782 |
|
||
| 7 3 5 1 | 1 1 1 2 | 11 3 | 548 | -0.003807 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.008712 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.005214 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.004530 |
|
||
| 5 3 7 1 | 3 2 1 2 | 16 4 | 614 | 0.003635 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.008810 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.004799 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.005605 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004064 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.008690 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.004890 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.005736 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.004484 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.010237 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.005050 |
|
||
| 5 7 7 5 | 2 1 1 1 | 15 11 | 606 | 0.004561 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.006609 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.004423 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.005656 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.006384 |
|
||
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.004459 |
|
||
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.003935 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.006782 |
|
||
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.004626 |
|
||
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.004746 |
|
||
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.004626 |
|
||
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.004746 |
|
||
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.005766 |
|
||
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.005766 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 825 | 0.003851 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005012 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008280 |
|
||
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004428 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005912 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.009077 |
|
||
| 7 5 3 1 | 1 1 1 1 | 15 1 | 852 | -0.003851 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005012 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008280 |
|
||
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004428 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005912 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.009077 |
|
||
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004066 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005641 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.006738 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004390 |
|
||
| 2 5 6 1 | 1 3 1 2 | 22 9 | 986 | -0.003640 |
|
||
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004066 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005641 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.006738 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004390 |
|
||
| 3 5 7 1 | 1 3 1 2 | 24 9 | 1031 | 0.003640 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015066 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011504 |
|
||
| 2 6 6 2 | 1 1 1 1 | 22 13 | 990 | 0.004860 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.008920 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.014891 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014975 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015066 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011504 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.014891 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014975 |
|
||
| 3 7 7 3 | 1 1 1 1 | 24 15 | 1037 | -0.004860 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.008920 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.008242 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005051 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.008242 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005051 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.013627 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005213 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.008040 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.008040 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.013627 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005213 |
|
||
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.003629 |
|
||
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.003607 |
|
||
| 8 6 3 1 | 1 1 1 2 | 11 3 | 1129 | 0.003670 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.006581 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.004340 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.004225 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.006716 |
|
||
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.004363 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.003682 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.006236 |
|
||
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.003629 |
|
||
| 8 7 2 1 | 1 1 1 2 | 5 3 | 1274 | -0.003670 |
|
||
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.003607 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.006581 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.004225 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.006716 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.004340 |
|
||
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.004363 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.003682 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.006236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.199188
|
||
|
||
Printed all double excitations greater than 0.003600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5485 %
|
||
|
||
Double Excitation Contribution : 1.4515 %
|
||
|
||
||T1||/||T2|| : 8.2397
|
||
|
||
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 | 6 | | 0.236074 |
|
||
| 5 5 | 1 1 | 15 | | 0.412917 |
|
||
| 6 6 | 1 1 | 21 | | 0.601521 |
|
||
| 7 7 | 1 1 | 23 | | 0.601521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | 274 | -0.024919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
Printed all double excitations greater than 0.024096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2550 %
|
||
|
||
Double Excitation Contribution : 2.7450 %
|
||
|
||
||T1||/||T2|| : 5.9523
|
||
|
||
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 | 15 | | 0.848677 |
|
||
| 6 6 | 1 1 | 21 | | -0.277407 |
|
||
| 7 7 | 1 1 | 23 | | -0.277407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.033586 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | -0.054825 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.054825 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.037901 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.197236
|
||
|
||
Printed all double excitations greater than 0.033136
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1328876265 30.8274404724
|
||
2 1.1928152854 32.4581550229
|
||
3 1.4932385806 40.6330887331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.469266559147911
|
||
@@ 1 2 -194.409338900271536
|
||
@@ 1 3 -194.108915605112458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 0.1354 %
|
||
|
||
||T1||/||T2|| : 20.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.686194 |
|
||
| 7 7 | 1 1 | 23 | | 0.686194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199766
|
||
|
||
|
||
Printed all double excitations greater than 0.009667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.1998 %
|
||
|
||
||T1||/||T2|| : 18.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702752 |
|
||
| 7 7 | 1 1 | 23 | | 0.702752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.012942 |
|
||
| 7 6 3 2 | 1 1 1 1 | 15 13 | (-) 864 | 0.011599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199707
|
||
|
||
|
||
Printed all double excitations greater than 0.010829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 0.5031 %
|
||
|
||
||T1||/||T2|| : 11.7255
|
||
|
||
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 | 6 | | 0.420531 |
|
||
| 5 5 | 1 1 | 15 | | 0.874188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.018552 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.025185 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.018552 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.025185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.199277
|
||
|
||
|
||
Printed all double excitations greater than 0.016995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.6253013909 17.0153163958
|
||
2 1.6620237287 45.2259662483
|
||
3 2.0382217375 55.4628348043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.976852794744900
|
||
@@ 2 2 -193.940130456962208
|
||
@@ 2 3 -193.563932448178207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0185 %
|
||
|
||
Double Excitation Contribution : 1.9815 %
|
||
|
||
||T1||/||T2|| : 7.0333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.988929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.030562 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.063302 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.056133 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.028877 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.046002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.198009
|
||
|
||
Printed all double excitations greater than 0.028153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2222 %
|
||
|
||
Double Excitation Contribution : 1.7778 %
|
||
|
||
||T1||/||T2|| : 7.4330
|
||
|
||
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 | 3 | | 0.983251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.037485 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | 0.042942 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | 71 | -0.036860 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | 0.034090 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033176 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | 0.030549 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.033355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
Printed all double excitations greater than 0.026667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3055 %
|
||
|
||
Double Excitation Contribution : 3.6945 %
|
||
|
||
||T1||/||T2|| : 5.1056
|
||
|
||
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 | 5 | | 0.970598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | 117 | -0.073914 |
|
||
| 1 1 2 1 | 3 1 1 2 | 7 6 | 102 | 0.040037 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | 119 | -0.064248 |
|
||
| 6 1 5 1 | 2 1 1 2 | 12 6 | 107 | -0.046063 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.052681 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.042770 |
|
||
| 1 1 6 5 | 2 2 1 1 | 15 18 | 1003 | -0.047810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.5934023159 16.1472984089
|
||
2 1.6234627858 44.1766696146
|
||
3 2.0138547468 54.7997752579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.008751869787204
|
||
@@ 2 2 -193.978691399896235
|
||
@@ 2 3 -193.588299438894325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.4379 %
|
||
|
||
||T1||/||T2|| : 12.4019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.994239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.030472 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025746 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1415 % / 0.3896 %
|
||
|
||
||T1||/||T2|| : 13.6860
|
||
|
||
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 | 3 | | 0.981056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.014623 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.019498 |
|
||
| 5 1 6 1 | 2 4 1 1 | 14 4 | (-) 71 | 0.018055 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | (-) 958 | -0.016327 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016111 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | (-) 965 | -0.016217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 54.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3376 % / 0.8892 %
|
||
|
||
||T1||/||T2|| : 8.9729
|
||
|
||
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 | 5 | | 0.983487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 117 | 0.036695 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | (+) 119 | -0.028386 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 119 | 0.032041 |
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.028073 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.022811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.6253016355 17.0153230500
|
||
2 1.6620236045 45.2259628678
|
||
3 2.0382221091 55.4628449167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.976852550208918
|
||
@@ 3 2 -193.940130581193870
|
||
@@ 3 3 -193.563932076557307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0185 %
|
||
|
||
Double Excitation Contribution : 1.9815 %
|
||
|
||
||T1||/||T2|| : 7.0333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.988929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.028877 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.046005 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.056132 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.063301 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.030563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.198009
|
||
|
||
Printed all double excitations greater than 0.028153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2222 %
|
||
|
||
Double Excitation Contribution : 1.7778 %
|
||
|
||
||T1||/||T2|| : 7.4330
|
||
|
||
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 | 3 | | 0.983251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | 69 | -0.036860 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | 0.042941 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | 71 | -0.037485 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | 0.034090 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.033355 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | 0.030550 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.033176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
Printed all double excitations greater than 0.026667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3056 %
|
||
|
||
Double Excitation Contribution : 3.6944 %
|
||
|
||
||T1||/||T2|| : 5.1057
|
||
|
||
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 | 6 | | 0.970597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | 141 | -0.064247 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | 143 | -0.073914 |
|
||
| 7 1 5 1 | 2 2 1 2 | 12 7 | 126 | 0.040038 |
|
||
| 5 1 7 1 | 6 2 1 2 | 19 7 | 133 | -0.046063 |
|
||
| 7 1 1 5 | 2 4 2 1 | 4 20 | 1030 | -0.047810 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.042746 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.052695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 0.5934023624 16.1472996745
|
||
2 1.6234631001 44.1766781683
|
||
3 2.0138568344 54.7998320655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.008751823277095
|
||
@@ 3 2 -193.978691085555738
|
||
@@ 3 3 -193.588297351255790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.4379 %
|
||
|
||
||T1||/||T2|| : 12.4019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.994239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027627 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.030471 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.1767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.3896 %
|
||
|
||
||T1||/||T2|| : 13.6862
|
||
|
||
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 | 3 | | 0.981056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 2 4 1 1 | 12 4 | (-) 69 | 0.018055 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.014622 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (-) 71 | 0.019498 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | (-) 958 | -0.016327 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | (-) 963 | -0.016216 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | (-) 965 | -0.016110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 54.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3376 % / 0.8892 %
|
||
|
||
||T1||/||T2|| : 8.9731
|
||
|
||
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 | 6 | | -0.983486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | (+) 141 | 0.028386 |
|
||
| 1 1 3 1 | 3 3 1 2 | 8 8 | (-) 141 | -0.032040 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 143 | -0.036695 |
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.022808 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.028072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2321882717 33.5295484812
|
||
2 1.2459473525 33.9039521151
|
||
3 1.9739286324 53.7133304180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.369965913946942
|
||
@@ 4 2 -194.356206833151873
|
||
@@ 4 3 -193.628225553332015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1079 %
|
||
|
||
Double Excitation Contribution : 0.8921 %
|
||
|
||
||T1||/||T2|| : 10.5400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702221 |
|
||
| 7 6 | 1 1 | 8 | | -0.702221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004141 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.008656 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.005257 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004512 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008799 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004054 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008799 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.004865 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.004865 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005716 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005716 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004141 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.008656 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004054 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008799 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008799 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.005020 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | 204 | 0.004538 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010204 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010204 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.005257 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004512 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.004865 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.004865 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005716 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005716 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010204 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.005020 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | 277 | -0.004538 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010204 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006363 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004431 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006363 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006772 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004431 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006363 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006363 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006772 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006772 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006772 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004611 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.004726 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.004726 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004611 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005745 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.014823 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.007012 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.014823 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.005175 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004611 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.005315 |
|
||
| 2 5 3 5 | 1 5 1 1 | 5 19 | 564 | -0.004047 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005710 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008672 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004795 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.005040 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005745 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.006962 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.004726 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005745 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004611 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.005040 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.006962 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.004726 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005745 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.014823 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.005315 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.007012 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.014823 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008672 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004795 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005710 |
|
||
| 6 7 7 7 | 2 1 1 1 | 11 23 | 614 | 0.004047 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.005175 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006532 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.004207 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.004207 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006691 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006691 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006532 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.004343 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.004207 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006691 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.004207 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006691 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.004343 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.006198 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.006198 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006198 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.006198 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005864 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011374 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.003801 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.006150 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011395 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008966 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004939 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008169 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013376 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.005238 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012914 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.005238 |
|
||
| 6 5 3 1 | 2 4 1 2 | 6 10 | 1091 | 0.004369 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013376 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.003801 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012914 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004939 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008169 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013376 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.006150 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011395 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005864 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008966 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011374 |
|
||
| 2 5 7 1 | 2 5 1 1 | 11 5 | 1041 | -0.004369 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013376 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.003933 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005439 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009581 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010820 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.010494 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004870 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004682 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007848 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004682 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.006467 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.003933 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005033 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005439 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009614 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004376 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.006467 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007848 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010820 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.010494 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009581 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009614 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004870 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005033 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004376 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004682 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
Printed all double excitations greater than 0.003778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0624 %
|
||
|
||
Double Excitation Contribution : 0.9376 %
|
||
|
||
||T1||/||T2|| : 10.2788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702779 |
|
||
| 7 6 | 1 1 | 8 | | 0.702779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.019417 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.019417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
Printed all double excitations greater than 0.019366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.7133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8155 %
|
||
|
||
Double Excitation Contribution : 3.1845 %
|
||
|
||
||T1||/||T2|| : 5.5138
|
||
|
||
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 | 5 | | -0.695091 |
|
||
| 3 2 | 1 1 | 3 | | -0.695091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | 430 | 0.041934 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.036178 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.036178 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | 480 | 0.041934 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042115 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.042115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
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 1.1928151588 32.4581515788
|
||
2 1.2328902605 33.5486505671
|
||
3 1.9498806950 53.0589527547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.409339026837131
|
||
@@ 4 2 -194.369263925187539
|
||
@@ 4 3 -193.652273490701845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.1998 %
|
||
|
||
||T1||/||T2|| : 18.4418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702752 |
|
||
| 7 6 | 1 1 | 8 | | 0.702752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004290 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003547 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002237 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002256 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003943 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (+) 72 | -0.002171 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.003109 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004340 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004937 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003093 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004279 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002383 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002423 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002862 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004290 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004937 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003093 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004279 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003109 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004340 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003214 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002326 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003420 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003263 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002534 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005035 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003547 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.002237 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002256 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003943 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (+) 289 | -0.002171 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002423 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002383 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002862 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002795 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002534 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005035 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.003214 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002326 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.003420 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003263 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002183 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002757 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003156 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002183 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003156 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003374 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002678 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002494 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003374 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005531 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005034 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005531 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005034 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.007847 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003388 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005756 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.005096 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002322 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002294 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007588 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002398 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002479 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002799 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004282 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002437 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002485 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003667 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002712 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003447 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002345 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (+) 547 | 0.002205 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002857 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002294 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.002485 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003667 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002712 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.003447 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.002345 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (+) 595 | -0.002205 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002857 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.005096 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007588 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002398 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.003388 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.007847 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005756 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004282 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002437 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | 0.002479 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002799 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | -0.002322 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003246 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003291 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003246 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003291 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003068 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002792 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003068 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002886 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005570 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.002844 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005535 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004786 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004383 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002426 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002415 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | -0.002534 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004009 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005007 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.003371 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006701 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003371 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006593 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006701 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002415 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002534 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004009 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006593 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.002844 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005535 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.002886 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004786 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004383 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005570 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005007 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002426 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002561 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004452 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003925 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005147 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005508 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | (-) 1199 | 0.002354 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004517 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003608 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002753 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002319 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003020 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002478 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002561 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004250 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.003020 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004517 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003608 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005147 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005508 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004452 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004250 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | (-) 1251 | 0.002354 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002478 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002319 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199707
|
||
|
||
|
||
Printed all double excitations greater than 0.002166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1001 % / 0.2254 %
|
||
|
||
||T1||/||T2|| : 17.4991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.704302 |
|
||
| 7 6 | 1 1 | 8 | | 0.704302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.004355 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003730 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.002340 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004224 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | -0.003137 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004345 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005066 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | -0.003137 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004345 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002391 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002391 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002795 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002795 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004355 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.005066 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003137 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.003137 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004345 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.004483 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.003290 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002355 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.003472 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003303 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003303 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003730 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002340 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.004224 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002391 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | 0.002391 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002795 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | -0.002795 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003303 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.003290 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002355 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | 0.003472 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003303 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (+) 279 | -0.004445 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002824 |
|
||
| 5 5 7 6 | 6 1 1 1 | 19 13 | (-) 247 | -0.002399 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002824 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (+) 299 | -0.002867 |
|
||
| 5 5 7 6 | 2 4 1 1 | 15 16 | (-) 300 | 0.003938 |
|
||
| 5 5 7 6 | 3 5 1 1 | 16 17 | (-) 320 | 0.002399 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 384 | 0.002313 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 406 | -0.002371 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | (-) 408 | 0.002371 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005404 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005411 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | (-) 382 | -0.002313 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005404 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005411 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002881 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010236 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.003668 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005916 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004630 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | (-) 574 | -0.002385 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002313 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007944 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002515 |
|
||
| 2 5 3 5 | 1 4 1 1 | 5 18 | (+) 553 | -0.002713 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.003074 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004350 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002470 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.002528 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003717 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002881 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002751 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.003493 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.002371 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002881 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | 0.002313 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.002528 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003717 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002751 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.003493 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | 0.002371 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002881 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.004630 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.007944 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.002515 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.003668 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010236 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005916 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004350 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | 0.002470 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (+) 622 | -0.002713 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | 0.003074 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | (-) 624 | 0.002385 |
|
||
| 7 6 1 1 | 1 1 2 2 | 3 3 | (-) 666 | 0.002439 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003290 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003290 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.003668 |
|
||
| 1 1 7 6 | 5 1 1 1 | 19 14 | (-) 891 | -0.002437 |
|
||
| 1 1 7 6 | 2 4 1 1 | 16 17 | (-) 945 | 0.002437 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.002942 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005708 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005320 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004908 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004500 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002492 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.002479 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002601 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.004100 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005127 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.003630 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006882 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.003630 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008301 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006882 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002479 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | -0.002601 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004100 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008301 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005320 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.002942 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.004908 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.004500 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005708 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005127 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | -0.002492 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002737 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004280 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004680 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005702 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005829 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.004825 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003953 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002841 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002876 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.003256 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002522 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | 0.002737 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004580 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.003256 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.004825 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003953 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005702 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005829 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.004280 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004580 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | 0.002522 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004680 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | 0.002876 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | -0.002841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199674
|
||
|
||
|
||
Printed all double excitations greater than 0.002282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 53.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2456 % / 0.7153 %
|
||
|
||
||T1||/||T2|| : 10.1526
|
||
|
||
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 | 5 | | -0.700991 |
|
||
| 3 2 | 1 1 | 3 | | -0.700991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.020968 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.020968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7397220654 20.1288613289
|
||
2 0.8085159234 22.0008374305
|
||
3 1.5197110430 41.3534410786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.862432120329942
|
||
@@ 5 2 -194.793638262320712
|
||
@@ 5 3 -194.082443142703397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9257 %
|
||
|
||
Double Excitation Contribution : 1.0743 %
|
||
|
||
||T1||/||T2|| : 9.5961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.703023 |
|
||
| 3 7 | 1 1 | 24 | | 0.703023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.021901 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.028076 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.021901 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
Printed all double excitations greater than 0.020730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8360 %
|
||
|
||
Double Excitation Contribution : 1.1640 %
|
||
|
||
||T1||/||T2|| : 9.2146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.701020 |
|
||
| 3 7 | 1 1 | 24 | | 0.701020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.028454 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.028454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
Printed all double excitations greater than 0.021578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3158 %
|
||
|
||
Double Excitation Contribution : 2.6842 %
|
||
|
||
||T1||/||T2|| : 6.0212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.234273 |
|
||
| 5 1 | 1 2 | 7 | | 0.955413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.034876 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054636 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.059459 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.059459 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.038762 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.034641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.197298
|
||
|
||
Printed all double excitations greater than 0.032767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6686665367 18.1953420386
|
||
2 0.7102431460 19.3266991277
|
||
3 1.4527302124 39.5307999626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.933487648977689
|
||
@@ 5 2 -194.891911039706372
|
||
@@ 5 3 -194.149423973297957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 0.2102 %
|
||
|
||
||T1||/||T2|| : 18.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.703096 |
|
||
| 3 7 | 1 1 | 24 | | 0.703096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012625 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199693
|
||
|
||
|
||
Printed all double excitations greater than 0.011075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.2412 %
|
||
|
||
||T1||/||T2|| : 17.0997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.705249 |
|
||
| 3 7 | 1 1 | 24 | | -0.705249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012958 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.012958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199659
|
||
|
||
|
||
Printed all double excitations greater than 0.011676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2709 % / 0.4861 %
|
||
|
||
||T1||/||T2|| : 11.4505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.323865 |
|
||
| 5 1 | 1 2 | 7 | | 0.930252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.024965 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.027770 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.024965 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.027770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017400
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7833277240 21.3154316589
|
||
2 1.1441024721 31.1326119442
|
||
3 1.6932354618 46.0752807098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.818826461726871
|
||
@@ 6 2 -194.458051713569802
|
||
@@ 6 3 -193.908918723851741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution : 1.5760 %
|
||
|
||
||T1||/||T2|| : 7.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.988925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.029596 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.055018 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.045763 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.025230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6919 %
|
||
|
||
Double Excitation Contribution : 1.3081 %
|
||
|
||
||T1||/||T2|| : 8.6859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.989114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.032315 |
|
||
| 1 5 6 5 | 4 5 1 1 | 17 19 | 834 | -0.025557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
Printed all double excitations greater than 0.022875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7551 %
|
||
|
||
Double Excitation Contribution : 2.2449 %
|
||
|
||
||T1||/||T2|| : 6.5990
|
||
|
||
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 | 12 | | 0.979122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 1 2 1 1 | 1 14 | 326 | 0.044426 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.036500 |
|
||
| 1 5 5 6 | 5 5 1 1 | 21 17 | 421 | 0.033361 |
|
||
| 5 8 1 7 | 3 1 2 1 | 9 19 | 459 | 0.033649 |
|
||
| 6 5 1 5 | 2 2 1 1 | 2 16 | 762 | -0.031835 |
|
||
| 5 5 2 5 | 1 1 1 1 | 5 15 | 746 | 0.031820 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | 760 | -0.033311 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | 1325 | 0.035020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7709057412 20.9774123133
|
||
2 1.0943231811 29.7780485306
|
||
3 1.6730324838 45.5255297116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.831248444490399
|
||
@@ 6 2 -194.507831004588752
|
||
@@ 6 3 -193.929121701912919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1342 % / 0.3415 %
|
||
|
||
||T1||/||T2|| : 14.4634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.995572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.014821 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.024624 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.019859 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.022919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.2836 %
|
||
|
||
||T1||/||T2|| : 15.3605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.988646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.015107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.012993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 0.4997 %
|
||
|
||
||T1||/||T2|| : 12.6621
|
||
|
||
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 | 12 | | 0.974276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.016473 |
|
||
| 1 5 5 6 | 5 5 1 1 | 21 17 | (-) 421 | 0.016218 |
|
||
| 5 8 1 7 | 3 1 2 1 | 9 19 | (-) 459 | 0.016351 |
|
||
| 4 5 7 5 | 1 1 1 1 | 19 15 | (-) 760 | 0.016824 |
|
||
| 3 5 6 7 | 2 4 1 1 | 9 17 | (-) 1325 | -0.016694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.015746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7833277240 21.3154316589
|
||
2 1.1441024721 31.1326119442
|
||
3 1.6932354618 46.0752807098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.818826461726871
|
||
@@ 7 2 -194.458051713569802
|
||
@@ 7 3 -193.908918723851741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4240 %
|
||
|
||
Double Excitation Contribution : 1.5760 %
|
||
|
||
||T1||/||T2|| : 7.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.988925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.025230 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.029596 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.045763 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.055018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
Printed all double excitations greater than 0.025108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6919 %
|
||
|
||
Double Excitation Contribution : 1.3081 %
|
||
|
||
||T1||/||T2|| : 8.6859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.989114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 1 1 | 1 21 | 1065 | -0.025557 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.032315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
Printed all double excitations greater than 0.022875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7551 %
|
||
|
||
Double Excitation Contribution : 2.2449 %
|
||
|
||
||T1||/||T2|| : 6.5990
|
||
|
||
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 | 12 | | 0.979122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 1 1 1 | 1 14 | 326 | 0.044426 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.036500 |
|
||
| 5 5 1 7 | 3 6 2 1 | 9 19 | 459 | 0.033361 |
|
||
| 1 5 5 7 | 5 4 1 1 | 21 17 | 421 | 0.033649 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | 971 | -0.033311 |
|
||
| 8 5 2 5 | 1 1 1 1 | 5 15 | 955 | 0.031820 |
|
||
| 1 5 7 5 | 5 1 1 1 | 19 15 | 969 | -0.031835 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | 1286 | 0.035020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197742
|
||
|
||
Printed all double excitations greater than 0.029966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7709057412 20.9774123133
|
||
2 1.0943231811 29.7780485306
|
||
3 1.6730324838 45.5255297116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.831248444490399
|
||
@@ 7 2 -194.507831004588752
|
||
@@ 7 3 -193.929121701912919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1342 % / 0.3415 %
|
||
|
||
||T1||/||T2|| : 14.4634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.995572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.019859 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.014821 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.022919 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.024624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.2836 %
|
||
|
||
||T1||/||T2|| : 15.3605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.988646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.015107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.012993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 0.4997 %
|
||
|
||
||T1||/||T2|| : 12.6621
|
||
|
||
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 | 12 | | 0.974276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.016473 |
|
||
| 5 5 1 7 | 3 6 2 1 | 9 19 | (-) 459 | 0.016218 |
|
||
| 1 5 5 7 | 5 4 1 1 | 21 17 | (-) 421 | 0.016351 |
|
||
| 7 5 1 5 | 2 2 1 1 | 2 16 | (-) 971 | 0.016824 |
|
||
| 7 5 2 6 | 1 2 1 1 | 3 14 | (-) 1286 | -0.016694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199379
|
||
|
||
|
||
Printed all double excitations greater than 0.015746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7397225860 20.1288754965
|
||
2 0.7425525464 20.2058826349
|
||
3 2.3215610571 63.1728898909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.862431599681145
|
||
@@ 8 2 -194.859601639330975
|
||
@@ 8 3 -193.280593128611628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9257 %
|
||
|
||
Double Excitation Contribution : 1.0743 %
|
||
|
||
||T1||/||T2|| : 9.5962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703036 |
|
||
| 3 6 | 1 1 | 8 | | 0.703010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026582 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.023382 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.023386 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.026586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
Printed all double excitations greater than 0.020729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9430 %
|
||
|
||
Double Excitation Contribution : 1.0570 %
|
||
|
||
||T1||/||T2|| : 9.6750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.702962 |
|
||
| 3 6 | 1 1 | 8 | | 0.703066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.026574 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.022096 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.022097 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
Printed all double excitations greater than 0.020562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 63.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0047 %
|
||
|
||
Double Excitation Contribution : 99.9953 %
|
||
|
||
||T1||/||T2|| : 0.0069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 11 | | -0.002807 |
|
||
| 3 6 | 1 1 | 8 | | 0.005806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.999975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.547
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7102431460 19.3266991277
|
||
2 0.7445721450 20.2608387101
|
||
3 2.3215261672 63.1719404904
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.891911039706372
|
||
@@ 8 2 -194.857582040667012
|
||
@@ 8 3 -193.280628018437369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 0.2412 %
|
||
|
||
||T1||/||T2|| : 17.0997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.705249 |
|
||
| 3 6 | 1 1 | 8 | | 0.705249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012482 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199659
|
||
|
||
|
||
Printed all double excitations greater than 0.011676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 0.2578 %
|
||
|
||
||T1||/||T2|| : 16.5463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705476 |
|
||
| 3 6 | 1 1 | 8 | | 0.705476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199636
|
||
|
||
|
||
Printed all double excitations greater than 0.012065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 63.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 99.9980 % / 0.0000 %
|
||
|
||
||T1||/||T2|| : 0.0045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.002867 |
|
||
| 2 7 | 2 1 | 11 | | -0.001262 |
|
||
| 3 6 | 1 1 | 8 | | 0.002867 |
|
||
| 3 6 | 2 1 | 9 | | 0.001262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.999990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000900
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -195.6021541856833323
|
||
Iter. 1: Coupled cluster CCSD energy : -195.6049027487980538
|
||
Iter. 2: Coupled cluster CCSD energy : -195.6079740533619997
|
||
Iter. 3: Coupled cluster CCSD energy : -195.6079534740887595
|
||
Iter. 4: Coupled cluster CCSD energy : -195.6079567114217639
|
||
Iter. 5: Coupled cluster CCSD energy : -195.6079536913837273
|
||
Iter. 6: Coupled cluster CCSD energy : -195.6079524804906669
|
||
Iter. 7: Coupled cluster CCSD energy : -195.6079524716671472
|
||
|
||
CCSD energy converged to within 0.10D-07 is -195.607952471667
|
||
Final 2-norm of the CC vector function: 3.17979708D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
|
||
Total RSTAR energy: -195.6021541857
|
||
|
||
Total CCSD energy: -195.6079524717
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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 1.2428924836 33.8208249032
|
||
2 1.4142181930 38.4828346077
|
||
3 1.5396323439 41.8955272509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.365059988057283
|
||
@@ 1 2 -194.193734278619900
|
||
@@ 1 3 -194.068320127806373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8936 %
|
||
|
||
Double Excitation Contribution : 1.1064 %
|
||
|
||
||T1||/||T2|| : 9.4544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.702012 |
|
||
| 7 7 | 1 1 | 23 | | -0.702012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 21 6 | 216 | 0.006663 |
|
||
| 6 1 6 1 | 1 2 1 2 | 21 7 | 217 | 0.008260 |
|
||
| 7 1 7 1 | 1 1 1 2 | 23 6 | 259 | -0.006663 |
|
||
| 7 1 7 1 | 1 2 1 2 | 23 7 | 260 | -0.008260 |
|
||
| 6 2 6 2 | 1 1 1 1 | 21 11 | 221 | -0.014176 |
|
||
| 7 2 7 2 | 1 1 1 1 | 23 11 | 264 | 0.004279 |
|
||
| 6 3 6 3 | 1 1 1 1 | 21 13 | 223 | -0.004279 |
|
||
| 7 3 7 3 | 1 1 1 1 | 23 13 | 266 | 0.014176 |
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | 225 | 0.011997 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | 268 | -0.011997 |
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | -0.020193 |
|
||
| 6 6 6 6 | 2 1 1 1 | 22 21 | 252 | 0.007708 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | 0.020193 |
|
||
| 7 7 7 7 | 2 1 1 1 | 24 23 | 299 | -0.007708 |
|
||
| 6 2 5 1 | 1 2 1 2 | 11 4 | 359 | 0.009601 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | 381 | 0.009183 |
|
||
| 5 2 6 1 | 1 2 1 2 | 13 4 | 382 | 0.005036 |
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | 360 | 0.004655 |
|
||
| 6 1 5 2 | 1 3 1 1 | 11 7 | 362 | -0.009374 |
|
||
| 5 1 6 2 | 1 3 1 1 | 13 7 | 385 | -0.005270 |
|
||
| 5 1 6 2 | 3 3 1 1 | 15 7 | 412 | 0.006169 |
|
||
| 6 4 5 3 | 1 1 1 1 | 11 10 | 365 | 0.009245 |
|
||
| 5 4 6 3 | 1 1 1 1 | 13 10 | 388 | 0.005274 |
|
||
| 5 4 6 3 | 3 1 1 1 | 15 10 | 415 | -0.006141 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 366 | -0.005066 |
|
||
| 5 6 6 5 | 1 1 1 1 | 13 11 | 389 | 0.008753 |
|
||
| 5 6 6 5 | 4 1 1 1 | 16 11 | 431 | -0.007246 |
|
||
| 8 6 7 5 | 1 1 1 1 | 19 11 | 482 | 0.011350 |
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.004454 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.006578 |
|
||
| 5 5 6 6 | 3 1 1 1 | 15 13 | 418 | -0.006306 |
|
||
| 5 5 6 6 | 4 1 1 1 | 16 13 | 433 | -0.007158 |
|
||
| 5 5 6 6 | 3 2 1 1 | 15 14 | 419 | 0.005229 |
|
||
| 5 5 6 6 | 3 3 1 1 | 15 15 | 420 | 0.004768 |
|
||
| 5 5 6 6 | 4 3 1 1 | 16 15 | 435 | 0.007567 |
|
||
| 7 3 5 1 | 1 2 1 2 | 11 4 | 549 | -0.009601 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | 584 | -0.009183 |
|
||
| 5 3 7 1 | 1 2 1 2 | 14 4 | 585 | -0.005036 |
|
||
| 7 4 5 2 | 1 1 1 1 | 11 5 | 550 | -0.009245 |
|
||
| 5 4 7 2 | 1 1 1 1 | 14 5 | 586 | -0.005274 |
|
||
| 5 4 7 2 | 3 1 1 1 | 16 5 | 615 | 0.006141 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | 551 | -0.004655 |
|
||
| 7 1 5 3 | 1 3 1 1 | 11 8 | 553 | -0.009374 |
|
||
| 5 1 7 3 | 1 3 1 1 | 14 8 | 589 | -0.005270 |
|
||
| 5 1 7 3 | 3 3 1 1 | 16 8 | 618 | 0.006169 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 556 | 0.005066 |
|
||
| 8 7 6 5 | 1 1 1 1 | 13 11 | 579 | -0.011350 |
|
||
| 5 7 7 5 | 1 1 1 1 | 14 11 | 592 | -0.008753 |
|
||
| 5 7 7 5 | 4 1 1 1 | 17 11 | 637 | -0.007246 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.004454 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.006578 |
|
||
| 5 5 7 7 | 3 1 1 1 | 16 14 | 624 | 0.006306 |
|
||
| 5 5 7 7 | 4 1 1 1 | 17 14 | 640 | -0.007158 |
|
||
| 5 5 7 7 | 3 2 1 1 | 16 15 | 625 | -0.005229 |
|
||
| 5 5 7 7 | 3 3 1 1 | 16 16 | 626 | -0.004768 |
|
||
| 5 5 7 7 | 4 3 1 1 | 17 16 | 642 | 0.007567 |
|
||
| 7 4 6 1 | 1 1 1 1 | 8 1 | 709 | -0.005861 |
|
||
| 7 4 6 1 | 1 1 1 2 | 8 2 | 710 | -0.006452 |
|
||
| 6 4 7 1 | 1 1 1 1 | 10 1 | 726 | 0.005861 |
|
||
| 6 4 7 1 | 1 1 1 2 | 10 2 | 727 | 0.006452 |
|
||
| 7 8 6 5 | 1 1 1 1 | 8 7 | 715 | -0.007336 |
|
||
| 6 8 7 5 | 1 1 1 1 | 10 7 | 732 | 0.007336 |
|
||
| 7 7 6 6 | 1 1 1 1 | 8 8 | 716 | 0.004924 |
|
||
| 6 6 7 7 | 1 1 1 1 | 10 10 | 735 | -0.004924 |
|
||
| 6 5 2 1 | 1 2 1 1 | 13 2 | 826 | -0.005014 |
|
||
| 6 5 2 1 | 1 3 1 1 | 13 3 | 827 | -0.008659 |
|
||
| 6 5 2 1 | 1 5 1 1 | 13 5 | 829 | 0.004354 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.005982 |
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.008673 |
|
||
| 7 5 3 1 | 1 2 1 1 | 15 2 | 853 | 0.005014 |
|
||
| 7 5 3 1 | 1 3 1 1 | 15 3 | 854 | 0.008659 |
|
||
| 7 5 3 1 | 1 5 1 1 | 15 5 | 856 | -0.004354 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.005982 |
|
||
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.008673 |
|
||
| 2 5 6 1 | 1 2 1 1 | 22 2 | 979 | 0.004247 |
|
||
| 2 5 6 1 | 1 3 1 1 | 22 3 | 980 | 0.005671 |
|
||
| 2 5 6 1 | 1 2 1 2 | 22 8 | 985 | -0.005719 |
|
||
| 2 5 6 1 | 2 2 1 2 | 23 8 | 1007 | 0.004560 |
|
||
| 3 5 7 1 | 1 2 1 1 | 24 2 | 1024 | -0.004247 |
|
||
| 3 5 7 1 | 1 3 1 1 | 24 3 | 1025 | -0.005671 |
|
||
| 3 5 7 1 | 1 2 1 2 | 24 8 | 1030 | 0.005719 |
|
||
| 3 5 7 1 | 2 2 1 2 | 25 8 | 1054 | -0.004560 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 837 | -0.015493 |
|
||
| 1 6 5 2 | 2 1 1 1 | 18 13 | 912 | 0.011854 |
|
||
| 2 6 6 2 | 2 1 1 1 | 23 13 | 1012 | 0.009531 |
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.013976 |
|
||
| 3 6 7 2 | 2 1 1 1 | 25 13 | 1059 | 0.014210 |
|
||
| 7 7 3 3 | 1 1 1 1 | 15 15 | 866 | 0.015493 |
|
||
| 1 7 5 3 | 2 1 1 1 | 18 15 | 914 | -0.011854 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.013976 |
|
||
| 2 7 6 3 | 2 1 1 1 | 23 15 | 1014 | -0.014210 |
|
||
| 3 7 7 3 | 2 1 1 1 | 25 15 | 1061 | -0.009531 |
|
||
| 2 1 6 5 | 1 1 1 1 | 22 17 | 994 | 0.005110 |
|
||
| 2 1 6 5 | 1 2 1 1 | 22 18 | 995 | -0.006081 |
|
||
| 2 1 6 5 | 2 2 1 1 | 23 18 | 1017 | 0.005292 |
|
||
| 3 1 7 5 | 1 1 1 1 | 24 17 | 1039 | -0.005110 |
|
||
| 3 1 7 5 | 1 2 1 1 | 24 18 | 1040 | 0.006081 |
|
||
| 3 1 7 5 | 2 2 1 1 | 25 18 | 1064 | -0.005292 |
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.020079 |
|
||
| 2 2 6 6 | 2 1 1 1 | 23 22 | 1021 | -0.014850 |
|
||
| 2 2 6 6 | 2 2 1 1 | 23 23 | 1022 | 0.005593 |
|
||
| 3 2 7 6 | 2 1 1 1 | 25 22 | 1068 | -0.007825 |
|
||
| 3 2 7 6 | 1 2 1 1 | 24 23 | 1045 | 0.007825 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.020079 |
|
||
| 3 3 7 7 | 2 1 1 1 | 25 24 | 1070 | 0.014850 |
|
||
| 3 3 7 7 | 2 2 1 1 | 25 25 | 1071 | -0.005593 |
|
||
| 6 6 1 1 | 2 1 2 2 | 4 3 | 1080 | 0.004337 |
|
||
| 5 6 2 1 | 4 1 1 2 | 8 3 | 1102 | -0.004228 |
|
||
| 2 6 5 1 | 2 1 1 2 | 13 3 | 1152 | 0.007712 |
|
||
| 1 6 6 1 | 3 1 1 2 | 16 3 | 1194 | -0.005310 |
|
||
| 4 6 7 1 | 1 1 1 1 | 19 1 | 1243 | 0.005144 |
|
||
| 4 6 7 1 | 1 1 1 2 | 19 3 | 1245 | 0.008287 |
|
||
| 1 2 6 5 | 2 1 1 1 | 15 12 | 1188 | 0.005456 |
|
||
| 1 2 6 5 | 2 2 1 1 | 15 13 | 1189 | 0.005454 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.007088 |
|
||
| 1 1 6 6 | 3 2 1 1 | 16 15 | 1206 | -0.008483 |
|
||
| 7 7 1 1 | 2 1 2 2 | 4 3 | 1270 | -0.004337 |
|
||
| 5 7 3 1 | 4 1 1 2 | 9 3 | 1300 | -0.004228 |
|
||
| 3 7 5 1 | 2 1 1 2 | 13 3 | 1342 | -0.007712 |
|
||
| 4 7 6 1 | 1 1 1 1 | 14 1 | 1353 | -0.005144 |
|
||
| 4 7 6 1 | 1 1 1 2 | 14 3 | 1355 | -0.008287 |
|
||
| 1 7 7 1 | 3 1 1 2 | 17 3 | 1400 | -0.005310 |
|
||
| 1 3 7 5 | 2 1 1 1 | 16 12 | 1393 | -0.005456 |
|
||
| 1 3 7 5 | 2 2 1 1 | 16 13 | 1394 | -0.005454 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.007088 |
|
||
| 1 1 7 7 | 3 2 1 1 | 17 16 | 1413 | -0.008483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
Printed all double excitations greater than 0.004207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5380 %
|
||
|
||
Double Excitation Contribution : 2.4620 %
|
||
|
||
||T1||/||T2|| : 6.2943
|
||
|
||
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 | 6 | | 0.239296 |
|
||
| 5 5 | 1 1 | 15 | | 0.434777 |
|
||
| 6 6 | 1 1 | 21 | | 0.589625 |
|
||
| 7 7 | 1 1 | 23 | | 0.589625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.050722 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.050722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.197523
|
||
|
||
Printed all double excitations greater than 0.031381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0631 %
|
||
|
||
Double Excitation Contribution : 98.9369 %
|
||
|
||
||T1||/||T2|| : 0.1037
|
||
|
||
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 | 11 | | 0.046502 |
|
||
| 3 3 | 1 1 | 13 | | 0.046502 |
|
||
| 5 5 | 1 1 | 15 | | 0.027171 |
|
||
| 6 6 | 1 1 | 21 | | -0.052269 |
|
||
| 7 7 | 1 1 | 23 | | -0.052269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.406883 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | -0.406883 |
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | 1504 | -0.771528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.020622
|
||
|
||
Printed all double excitations greater than 0.198934
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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 1.1297145955 30.7410979045
|
||
2 1.1901258267 32.3849711293
|
||
3 1.4876044900 40.4797773312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.478237876211779
|
||
@@ 1 2 -194.417826644937747
|
||
@@ 1 3 -194.120347981617982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.1524 %
|
||
|
||
||T1||/||T2|| : 19.5438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.685988 |
|
||
| 7 7 | 1 1 | 23 | | 0.685988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.199739
|
||
|
||
|
||
Printed all double excitations greater than 0.010220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 0.2585 %
|
||
|
||
||T1||/||T2|| : 16.8771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702358 |
|
||
| 7 7 | 1 1 | 23 | | 0.702358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.014917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199650
|
||
|
||
|
||
Printed all double excitations greater than 0.011830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2171 % / 0.6648 %
|
||
|
||
||T1||/||T2|| : 10.6015
|
||
|
||
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 | 6 | | 0.425873 |
|
||
| 5 5 | 1 1 | 15 | | 0.870524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | -0.027382 |
|
||
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | -0.027382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018782
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6269447145 17.0600335039
|
||
2 1.6537945458 45.0020387903
|
||
3 1.6599049308 45.1683108236
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.981007757193993
|
||
@@ 2 2 -193.954157925858908
|
||
@@ 2 3 -193.948047540883294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7318 %
|
||
|
||
Double Excitation Contribution : 2.2682 %
|
||
|
||
||T1||/||T2|| : 6.5641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.987393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.032736 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.069364 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.054055 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.052743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
Printed all double excitations greater than 0.030121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3597 %
|
||
|
||
Double Excitation Contribution : 22.6403 %
|
||
|
||
||T1||/||T2|| : 1.8485
|
||
|
||
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 | 3 | | 0.871632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | 0.331900 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.289465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.175909
|
||
|
||
Printed all double excitations greater than 0.095164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6829 %
|
||
|
||
Double Excitation Contribution : 74.3171 %
|
||
|
||
||T1||/||T2|| : 0.5879
|
||
|
||
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 | 3 | | 0.502085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.562616 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.608708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.101357
|
||
|
||
Printed all double excitations greater than 0.172415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5950394085 16.1918459634
|
||
2 1.6164690877 43.9863614095
|
||
3 1.6298294140 44.3499143824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.012913063216246
|
||
@@ 2 2 -193.991483383944853
|
||
@@ 2 3 -193.978123057617807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.4866 %
|
||
|
||
||T1||/||T2|| : 12.2829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.994065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.032320 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.022728 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.027596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.016229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3291 % / 1.4628 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | 3 | | 0.973926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | 0.078494 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.044769 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | -0.045667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8248 %
|
||
|
||
Double Excitation Contribution (+/-): 32.5559 % / 55.6193 %
|
||
|
||
||T1||/||T2|| : 0.3662
|
||
|
||
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 | 3 | | 0.331575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.558643 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.559243 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.210172 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.413312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.068775
|
||
|
||
|
||
Printed all double excitations greater than 0.187803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.6269447144 17.0600335010
|
||
2 1.6537945458 45.0020387902
|
||
3 1.6599049308 45.1683108232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.981007757303274
|
||
@@ 3 2 -193.954157925862859
|
||
@@ 3 3 -193.948047540895715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7318 %
|
||
|
||
Double Excitation Contribution : 2.2682 %
|
||
|
||
||T1||/||T2|| : 6.5641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.987393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.052743 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.054055 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.069364 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.032736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
Printed all double excitations greater than 0.030121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3597 %
|
||
|
||
Double Excitation Contribution : 22.6403 %
|
||
|
||
||T1||/||T2|| : 1.8485
|
||
|
||
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 | 3 | | 0.871632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.331912 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | 0.289453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.175909
|
||
|
||
Printed all double excitations greater than 0.095164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6829 %
|
||
|
||
Double Excitation Contribution : 74.3171 %
|
||
|
||
||T1||/||T2|| : 0.5879
|
||
|
||
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 | 3 | | 0.502085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.562644 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.608680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.101357
|
||
|
||
Printed all double excitations greater than 0.172415
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.5950394083 16.1918459604
|
||
2 1.6164690876 43.9863614062
|
||
3 1.6298294142 44.3499143877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.012913063325925
|
||
@@ 3 2 -193.991483384067465
|
||
@@ 3 3 -193.978123057423574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.4866 %
|
||
|
||
||T1||/||T2|| : 12.2829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.994065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.027596 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.032320 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.022728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.016229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3291 % / 1.4628 %
|
||
|
||
||T1||/||T2|| : 7.4031
|
||
|
||
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 | 3 | | 0.973926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | 0.078495 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.044769 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | -0.045667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198200
|
||
|
||
|
||
Printed all double excitations greater than 0.026772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.8249 %
|
||
|
||
Double Excitation Contribution (+/-): 32.5559 % / 55.6193 %
|
||
|
||
||T1||/||T2|| : 0.3662
|
||
|
||
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 | 3 | | 0.331575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.210166 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.558648 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.559243 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.413307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.068775
|
||
|
||
|
||
Printed all double excitations greater than 0.187803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 1.2294756414 33.4557340539
|
||
2 1.2428921801 33.8208166449
|
||
3 1.5543998564 42.2973717089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.378476830306596
|
||
@@ 4 2 -194.365060291543955
|
||
@@ 4 3 -194.053552615248549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7980 %
|
||
|
||
Double Excitation Contribution : 1.2020 %
|
||
|
||
||T1||/||T2|| : 9.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700929 |
|
||
| 7 6 | 1 1 | 8 | | -0.700929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009617 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.008705 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005146 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009364 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004599 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009364 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005409 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005409 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006327 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006327 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009617 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004599 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009364 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009364 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008218 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011399 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011399 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.008705 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005146 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005409 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005409 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006327 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006327 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011399 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008218 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011399 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007274 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.004954 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007274 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007605 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.004954 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007274 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007274 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007605 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007605 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007605 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005850 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006483 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006483 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005551 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005850 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005551 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007357 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.017998 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009919 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.017998 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004596 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005850 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.007308 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005345 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011468 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | 566 | -0.004445 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006471 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007357 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008235 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006483 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007357 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005850 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006471 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008235 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006483 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007357 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017998 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.007308 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009919 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.017998 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011468 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | 612 | 0.004445 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005345 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004596 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.004485 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.004485 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007664 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005150 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005150 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008348 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008348 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007664 |
|
||
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005140 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005385 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005150 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008348 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005150 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008348 |
|
||
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005140 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005385 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.008826 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.008826 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.008826 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.008826 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.005896 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011736 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007633 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011181 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008542 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.004987 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008513 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013558 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007358 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013090 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007358 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013558 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013090 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.004987 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008513 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013558 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007633 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011181 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.005896 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008542 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011736 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013558 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005395 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007521 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.014593 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011379 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007797 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004494 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004941 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005204 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005521 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004941 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005486 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005283 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005395 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014593 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009405 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004619 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005486 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005521 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014593 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011379 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007797 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.014593 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007521 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009405 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005204 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004494 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005283 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004619 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004941 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
Printed all double excitations greater than 0.004385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6369 %
|
||
|
||
Double Excitation Contribution : 1.3631 %
|
||
|
||
||T1||/||T2|| : 8.5064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.701099 |
|
||
| 7 6 | 1 1 | 8 | | 0.701099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025084 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025084 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.023723 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.023723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
Printed all double excitations greater than 0.023351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0047 %
|
||
|
||
Double Excitation Contribution : 99.9953 %
|
||
|
||
||T1||/||T2|| : 0.0069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.004777 |
|
||
| 7 6 | 1 1 | 8 | | 0.004777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.909410 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.363702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 1.1901273298 32.3850120310
|
||
2 1.2291508904 33.4468971302
|
||
3 1.5652489571 42.5925907564
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.417825141827791
|
||
@@ 4 2 -194.378801581283625
|
||
@@ 4 3 -194.042703514549657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 0.2585 %
|
||
|
||
||T1||/||T2|| : 16.8769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702358 |
|
||
| 7 6 | 1 1 | 8 | | 0.702358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004689 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.003905 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003251 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002682 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.003874 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002960 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004682 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004637 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003007 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004495 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002557 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002692 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003032 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003185 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004689 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004637 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003007 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004495 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002960 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004682 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004021 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002446 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004052 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003479 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002458 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005660 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003905 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003251 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002682 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.003874 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002692 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002557 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003185 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003032 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002458 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005660 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004021 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002446 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004052 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003479 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002426 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002753 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003600 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002426 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003600 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003778 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002659 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002425 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003778 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005495 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004674 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005495 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004674 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010431 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004627 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005650 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004485 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002920 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007443 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.003146 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002668 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005995 |
|
||
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 566 | -0.002373 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003347 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003539 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002715 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004290 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003251 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003689 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002920 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003347 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003539 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002715 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004290 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003251 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003689 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004485 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007443 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.003146 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004627 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010431 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005650 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005995 |
|
||
| 7 7 6 7 | 2 1 1 1 | 9 23 | (-) 612 | -0.002373 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002668 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003770 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002549 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002499 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004169 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003770 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002772 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002549 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004169 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002499 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002772 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004343 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003489 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004343 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003021 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.005876 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003409 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005431 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004462 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004283 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002505 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002441 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004220 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004584 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004699 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006950 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004699 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006679 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006950 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002441 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004220 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006679 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003409 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005431 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003021 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004462 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004283 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.005876 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004584 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002505 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002523 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003532 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007505 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004154 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005460 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005023 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.002889 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005055 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002868 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002442 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002725 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002523 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002910 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004193 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005055 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.007505 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005460 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005023 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002910 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003532 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004193 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.002889 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002725 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004154 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002442 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199650
|
||
|
||
|
||
Printed all double excitations greater than 0.002366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 0.3246 %
|
||
|
||
||T1||/||T2|| : 15.3296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.703761 |
|
||
| 7 6 | 1 1 | 8 | | 0.703761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014091 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199576
|
||
|
||
|
||
Printed all double excitations greater than 0.013019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.5926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 99.7951 %
|
||
|
||
||T1||/||T2|| : 0.0445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.030595 |
|
||
| 3 2 | 1 1 | 3 | | 0.030595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.486758 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.501519 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.486758 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.501519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.008887
|
||
|
||
|
||
Printed all double excitations greater than 0.199802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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 0.7371449233 20.0587337253
|
||
2 0.8048461378 21.9009774845
|
||
3 1.5210937370 41.3910660979
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.870807548403718
|
||
@@ 5 2 -194.803106333907095
|
||
@@ 5 3 -194.086858734630425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5838 %
|
||
|
||
Double Excitation Contribution : 1.4162 %
|
||
|
||
||T1||/||T2|| : 8.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701780 |
|
||
| 3 7 | 1 1 | 24 | | 0.701780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026521 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.038791 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026521 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
Printed all double excitations greater than 0.023800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4981 %
|
||
|
||
Double Excitation Contribution : 1.5019 %
|
||
|
||
||T1||/||T2|| : 8.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699788 |
|
||
| 3 7 | 1 1 | 24 | | 0.699788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026110 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.037683 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026110 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.037683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.198492
|
||
|
||
Printed all double excitations greater than 0.024510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8148 %
|
||
|
||
Double Excitation Contribution : 3.1852 %
|
||
|
||
||T1||/||T2|| : 5.5132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.251112 |
|
||
| 5 1 | 1 2 | 7 | | 0.948289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.038930 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.056911 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.057402 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.057402 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.041637 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.039904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.196789
|
||
|
||
Printed all double excitations greater than 0.035694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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 0.6657158349 18.1150493579
|
||
2 0.7080402646 19.2667556753
|
||
3 1.4517695762 39.5046597235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.942236636776727
|
||
@@ 5 2 -194.899912207100073
|
||
@@ 5 3 -194.156182895424394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0935 % / 0.2538 %
|
||
|
||
||T1||/||T2|| : 16.9378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702933 |
|
||
| 3 7 | 1 1 | 24 | | 0.702933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014667 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199652
|
||
|
||
|
||
Printed all double excitations greater than 0.011787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.3019 %
|
||
|
||
||T1||/||T2|| : 15.9924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.705045 |
|
||
| 3 7 | 1 1 | 24 | | -0.705045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013042 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014886 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013042 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.6227 %
|
||
|
||
||T1||/||T2|| : 10.7217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.341911 |
|
||
| 5 1 | 1 2 | 7 | | 0.922914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022698 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.028120 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022698 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.028120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7796233462 21.2146304135
|
||
2 1.1418216747 31.0705482909
|
||
3 1.5098685557 41.0856133767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.828329125430116
|
||
@@ 6 2 -194.466130796917781
|
||
@@ 6 3 -194.098083915929010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8573 %
|
||
|
||
Double Excitation Contribution : 2.1427 %
|
||
|
||
||T1||/||T2|| : 6.7580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.986001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.037331 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.033261 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.033437 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.067204 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.047891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
Printed all double excitations greater than 0.029276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2878 %
|
||
|
||
Double Excitation Contribution : 1.7122 %
|
||
|
||
||T1||/||T2|| : 7.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.987079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.037817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.198280
|
||
|
||
Printed all double excitations greater than 0.026170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9920 %
|
||
|
||
Double Excitation Contribution : 99.0080 %
|
||
|
||
||T1||/||T2|| : 0.1001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.027060 |
|
||
| 2 5 | 1 1 | 12 | | 0.078054 |
|
||
| 5 2 | 1 1 | 5 | | -0.054533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.734958 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.618870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.019920
|
||
|
||
Printed all double excitations greater than 0.199005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7682365175 20.9047790420
|
||
2 1.0918522308 29.7108105535
|
||
3 1.4832547847 40.3614158278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.839715954160482
|
||
@@ 6 2 -194.516100240842036
|
||
@@ 6 3 -194.124697686965476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.4386 %
|
||
|
||
||T1||/||T2|| : 13.3529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.995094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.015105 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.018491 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.027503 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.017402 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.024777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1415 % / 0.3802 %
|
||
|
||
||T1||/||T2|| : 13.8093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.988180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5777 % / 85.7598 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | 12 | | 0.115579 |
|
||
| 5 2 | 1 1 | 5 | | 0.054276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.561055 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349112 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.708840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.025787
|
||
|
||
|
||
Printed all double excitations greater than 0.198331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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 0.7796233462 21.2146304135
|
||
2 1.1418216747 31.0705482909
|
||
3 1.5098685557 41.0856133767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.828329125430116
|
||
@@ 7 2 -194.466130796917810
|
||
@@ 7 3 -194.098083915929038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8573 %
|
||
|
||
Double Excitation Contribution : 2.1427 %
|
||
|
||
||T1||/||T2|| : 6.7580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.986001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.033261 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.037331 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.033437 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.047891 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.067204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
Printed all double excitations greater than 0.029276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2878 %
|
||
|
||
Double Excitation Contribution : 1.7122 %
|
||
|
||
||T1||/||T2|| : 7.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.987079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.037817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.198280
|
||
|
||
Printed all double excitations greater than 0.026170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9920 %
|
||
|
||
Double Excitation Contribution : 99.0080 %
|
||
|
||
||T1||/||T2|| : 0.1001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.027060 |
|
||
| 3 5 | 1 1 | 12 | | 0.078054 |
|
||
| 5 3 | 1 1 | 6 | | -0.054533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.734958 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.618870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.019920
|
||
|
||
Printed all double excitations greater than 0.199005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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 0.7682365175 20.9047790420
|
||
2 1.0918522308 29.7108105535
|
||
3 1.4832547847 40.3614158278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.839715954160482
|
||
@@ 7 2 -194.516100240842036
|
||
@@ 7 3 -194.124697686965476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1191 % / 0.4386 %
|
||
|
||
||T1||/||T2|| : 13.3529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.995094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.015105 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.017402 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.018491 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.024777 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.027503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1415 % / 0.3802 %
|
||
|
||
||T1||/||T2|| : 13.8093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.988180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5777 % / 85.7598 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | 12 | | 0.115579 |
|
||
| 5 3 | 1 1 | 6 | | 0.054276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.561055 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349112 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.708840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.025787
|
||
|
||
|
||
Printed all double excitations greater than 0.198331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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 0.7371449911 20.0587355708
|
||
2 0.7397109883 20.1285599078
|
||
3 1.6071650467 43.7331855748
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.870807480582869
|
||
@@ 8 2 -194.868241483336135
|
||
@@ 8 3 -194.000787424958730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5838 %
|
||
|
||
Double Excitation Contribution : 1.4162 %
|
||
|
||
||T1||/||T2|| : 8.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701762 |
|
||
| 3 6 | 1 1 | 8 | | 0.701797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.034105 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.026472 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.026470 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.034103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
Printed all double excitations greater than 0.023801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6238 %
|
||
|
||
Double Excitation Contribution : 1.3762 %
|
||
|
||
||T1||/||T2|| : 8.4655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701853 |
|
||
| 3 6 | 1 1 | 8 | | 0.701847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.033959 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.024676 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.024676 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.033959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
Printed all double excitations greater than 0.023462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0062 %
|
||
|
||
Double Excitation Contribution : 99.9938 %
|
||
|
||
||T1||/||T2|| : 0.0079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005437 |
|
||
| 3 6 | 1 1 | 8 | | 0.005437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.702603 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.702599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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 0.7080402646 19.2667556753
|
||
2 0.7420299236 20.1916613469
|
||
3 1.5757426043 42.8781374227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.899912207100073
|
||
@@ 8 2 -194.865922548048474
|
||
@@ 8 3 -194.032209867327822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.3019 %
|
||
|
||
||T1||/||T2|| : 15.9924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.705045 |
|
||
| 3 6 | 1 1 | 8 | | 0.705045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015293 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.012636 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.012636 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0949 % / 0.3265 %
|
||
|
||
||T1||/||T2|| : 15.3719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705241 |
|
||
| 3 6 | 1 1 | 8 | | 0.705241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015376 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013429 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.013429 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.199578
|
||
|
||
|
||
Printed all double excitations greater than 0.012983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0018 %
|
||
|
||
Double Excitation Contribution (+/-): 98.4841 % / 1.5141 %
|
||
|
||
||T1||/||T2|| : 0.0042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.002755 |
|
||
| 3 6 | 1 1 | 8 | | 0.002755 |
|
||
| 6 3 | 1 1 | 5 | | -0.001120 |
|
||
| 7 2 | 1 1 | 3 | | 0.001120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.986919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.000842
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -195.6079524716671472
|
||
Iter. 1: Coupled cluster CC3 energy : -195.6113081594934897
|
||
Iter. 2: Coupled cluster CC3 energy : -195.6111708909362221
|
||
Iter. 3: Coupled cluster CC3 energy : -195.6112051962313103
|
||
Iter. 4: Coupled cluster CC3 energy : -195.6112079793678333
|
||
Iter. 5: Coupled cluster CC3 energy : -195.6112076243237823
|
||
Iter. 6: Coupled cluster CC3 energy : -195.6112076664527706
|
||
Iter. 7: Coupled cluster CC3 energy : -195.6112076686541741
|
||
|
||
CC3 energy converged to within 0.10D-07 is -195.611207668654
|
||
Final 2-norm of the CC vector function: 3.52569884D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
|
||
Total RSTAR energy: -195.6079524717
|
||
|
||
Total CC3 energy: -195.6112076687
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1541
|
||
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= 1.539632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2419112546 33.7941243047
|
||
2 1.3536762483 36.8354044887
|
||
3 1.3826170289 37.6229231879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.369296414014940
|
||
@@ 1 2 -194.257531420342104
|
||
@@ 1 3 -194.228590639782880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8004 %
|
||
|
||
Double Excitation Contribution : 1.1996 %
|
||
|
||
||T1||/||T2|| : 9.0754
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.701650 |
|
||
| 7 7 | 1 1 | 23 | | -0.701650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024440 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
Printed all double excitations greater than 0.021905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0060 %
|
||
|
||
Double Excitation Contribution : 99.9940 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.005435 |
|
||
| 7 7 | 1 1 | 23 | | -0.005435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.650095 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.650095 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.223239 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.223239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.5192 %
|
||
|
||
Double Excitation Contribution : 64.4808 %
|
||
|
||
||T1||/||T2|| : 0.7422
|
||
|
||
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 | 15 | | 0.361976 |
|
||
| 6 6 | 1 1 | 21 | | 0.318523 |
|
||
| 7 7 | 1 1 | 23 | | 0.318523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.515176 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.515176 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.177081 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.177081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.119196
|
||
|
||
Printed all double excitations greater than 0.160600
|
||
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= 1.382617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241959 33.795433
|
||
2 1.361857 37.058016
|
||
3 1.388222 37.775440
|
||
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= 1.388222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241958 33.795405
|
||
2 1.361578 37.050422
|
||
3 1.388041 37.770529
|
||
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= 1.388041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241958 33.795406
|
||
2 1.361587 37.050656
|
||
3 1.388046 37.770649
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -194.223161807215916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8042 %
|
||
|
||
Double Excitation Contribution : 1.1958 %
|
||
|
||
||T1||/||T2|| : 9.0900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.701663 |
|
||
| 7 7 | 1 1 | 23 | | -0.701663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
Printed all double excitations greater than 0.021870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0029 %
|
||
|
||
Double Excitation Contribution : 99.9971 %
|
||
|
||
||T1||/||T2|| : 0.0054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.003731 |
|
||
| 7 7 | 1 1 | 23 | | -0.003731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649299 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649299 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224702 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.9893 %
|
||
|
||
Double Excitation Contribution : 56.0107 %
|
||
|
||
||T1||/||T2|| : 0.8862
|
||
|
||
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 | 6 | | 0.137038 |
|
||
| 5 5 | 1 1 | 15 | | 0.384008 |
|
||
| 6 6 | 1 1 | 21 | | 0.363318 |
|
||
| 7 7 | 1 1 | 23 | | 0.363318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.477824 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.477824 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.165608 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | -0.165608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.132649
|
||
|
||
Printed all double excitations greater than 0.149681
|
||
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= 1.361587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241963 33.795543
|
||
2 1.362893 37.086208
|
||
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= 1.362893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.241963 33.795537
|
||
2 1.362832 37.084538
|
||
|
||
Converged root to diff. 0.000061 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -194.248375915322669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8043 %
|
||
|
||
Double Excitation Contribution : 1.1957 %
|
||
|
||
||T1||/||T2|| : 9.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.701663 |
|
||
| 7 7 | 1 1 | 23 | | -0.701663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024281 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
Printed all double excitations greater than 0.021869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0025 %
|
||
|
||
Double Excitation Contribution : 99.9975 %
|
||
|
||
||T1||/||T2|| : 0.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.003492 |
|
||
| 7 7 | 1 1 | 23 | | -0.003492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649185 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649185 |
|
||
| 1 1 6 6 | 1 1 1 1 | 14 14 | 1176 | -0.224888 |
|
||
| 1 1 7 7 | 1 1 1 1 | 15 15 | 1381 | 0.224888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.241963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.242000 33.796529
|
||
|
||
Converged root to diff. -0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -194.369208038235342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution : 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.701675 |
|
||
| 7 7 | 1 1 | 23 | | -0.701675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 22 22 | 999 | -0.024117 |
|
||
| 3 3 7 7 | 1 1 1 1 | 24 24 | 1046 | 0.024117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
Printed all double excitations greater than 0.021840
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
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= 1.487604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1300675994 30.7507036298
|
||
2 1.1895991286 32.3706389452
|
||
3 1.4547748908 39.5864384923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -194.481140069281281
|
||
@@ 1 2 -194.421608540015285
|
||
@@ 1 3 -194.156432777862733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.1608 %
|
||
|
||
||T1||/||T2|| : 19.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.686416 |
|
||
| 7 7 | 1 1 | 23 | | 0.686416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199725
|
||
|
||
|
||
Printed all double excitations greater than 0.010492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 0.2756 %
|
||
|
||
||T1||/||T2|| : 16.3396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702280 |
|
||
| 7 7 | 1 1 | 23 | | 0.702280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015101 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199626
|
||
|
||
|
||
Printed all double excitations greater than 0.012217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 99.8354 %
|
||
|
||
||T1||/||T2|| : 0.0397
|
||
|
||
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 | 11 | | -0.024205 |
|
||
| 3 3 | 1 1 | 13 | | 0.024205 |
|
||
| 6 6 | 1 1 | 21 | | -0.014064 |
|
||
| 7 7 | 1 1 | 23 | | 0.014064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.007943
|
||
|
||
|
||
Printed all double excitations greater than 0.199842
|
||
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= 1.454775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.130062 30.750546
|
||
2 1.189600 32.370656
|
||
3 1.455507 39.606349
|
||
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= 1.455507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.130062 30.750550
|
||
2 1.189600 32.370655
|
||
3 1.455490 39.605908
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -194.155717291258725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.1608 %
|
||
|
||
||T1||/||T2|| : 19.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.686416 |
|
||
| 7 7 | 1 1 | 23 | | 0.686416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199725
|
||
|
||
|
||
Printed all double excitations greater than 0.010492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 0.2756 %
|
||
|
||
||T1||/||T2|| : 16.3401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702280 |
|
||
| 7 7 | 1 1 | 23 | | 0.702280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015102 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.012217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 99.8359 %
|
||
|
||
||T1||/||T2|| : 0.0397
|
||
|
||
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 | 11 | | -0.024203 |
|
||
| 3 3 | 1 1 | 13 | | 0.024203 |
|
||
| 6 6 | 1 1 | 21 | | -0.013982 |
|
||
| 7 7 | 1 1 | 23 | | 0.013982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 10 8 | (-) 1504 | -0.991832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.007931
|
||
|
||
|
||
Printed all double excitations greater than 0.199843
|
||
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= 1.189600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.130047 30.750156
|
||
2 1.189640 32.371750
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -194.421567700254514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.1604 %
|
||
|
||
||T1||/||T2|| : 19.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.686387 |
|
||
| 7 7 | 1 1 | 23 | | 0.686387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199725
|
||
|
||
|
||
Printed all double excitations greater than 0.010475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 0.2747 %
|
||
|
||
||T1||/||T2|| : 16.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.702280 |
|
||
| 7 7 | 1 1 | 23 | | 0.702280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.015063 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | 0.012250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199628
|
||
|
||
|
||
Printed all double excitations greater than 0.012197
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.130047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.130039 30.749913
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -194.481169112272170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.1604 %
|
||
|
||
||T1||/||T2|| : 19.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.686387 |
|
||
| 7 7 | 1 1 | 23 | | 0.686387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199725
|
||
|
||
|
||
Printed all double excitations greater than 0.010475
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.659905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6336184975 17.2416363770
|
||
2 1.5258261452 41.5198414738
|
||
3 1.6134615251 43.9045214676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.977589171190630
|
||
@@ 2 2 -194.085381523483676
|
||
@@ 2 3 -193.997746143551694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3844 %
|
||
|
||
Double Excitation Contribution : 2.6156 %
|
||
|
||
||T1||/||T2|| : 6.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.036029 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075440 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059712 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
Printed all double excitations greater than 0.032346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0612 %
|
||
|
||
Double Excitation Contribution : 99.9388 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
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 | 5 | | 0.016401 |
|
||
| 2 1 | 1 2 | 3 | | -0.017342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.618423 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.748032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.004949
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2342 %
|
||
|
||
Double Excitation Contribution : 97.7658 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.076977 |
|
||
| 2 1 | 1 2 | 3 | | -0.118105 |
|
||
| 5 6 | 1 1 | 13 | | -0.036741 |
|
||
| 5 6 | 2 1 | 14 | | -0.030406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.725313 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | -0.621486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.029895
|
||
|
||
Printed all double excitations greater than 0.197753
|
||
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= 1.613462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633516 17.238848
|
||
2 1.527245 41.558455
|
||
3 1.583518 43.089704
|
||
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= 1.583518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633450 17.237057
|
||
2 1.528135 41.582668
|
||
3 1.584370 43.112893
|
||
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= 1.584370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633452 17.237112
|
||
2 1.528111 41.582017
|
||
3 1.584346 43.112238
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.026862038882712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3916 %
|
||
|
||
Double Excitation Contribution : 2.6084 %
|
||
|
||
||T1||/||T2|| : 6.1105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035959 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075323 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059591 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.058041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
Printed all double excitations greater than 0.032301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0632 %
|
||
|
||
Double Excitation Contribution : 99.9368 %
|
||
|
||
||T1||/||T2|| : 0.0252
|
||
|
||
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 | 5 | | 0.016601 |
|
||
| 2 1 | 1 2 | 3 | | -0.017696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.619666 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005029
|
||
|
||
Printed all double excitations greater than 0.199937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0001 %
|
||
|
||
Double Excitation Contribution : 99.9999 %
|
||
|
||
||T1||/||T2|| : 0.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 16 | | -0.000622 |
|
||
| 8 7 | 1 1 | 19 | | -0.000623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.487275 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | 1014 | 0.487328 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | 0.487314 |
|
||
| 2 1 7 7 | 1 3 1 1 | 10 17 | 1326 | 0.487307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 1.528111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633333 17.233868
|
||
2 1.529760 41.626884
|
||
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= 1.529760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633337 17.233972
|
||
2 1.529715 41.625660
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -194.081492752186676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3966 %
|
||
|
||
Double Excitation Contribution : 2.6034 %
|
||
|
||
||T1||/||T2|| : 6.1165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035909 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075242 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.059510 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.057962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197379
|
||
|
||
Printed all double excitations greater than 0.032270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0648 %
|
||
|
||
Double Excitation Contribution : 99.9352 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
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 | 5 | | 0.016753 |
|
||
| 2 1 | 1 2 | 3 | | -0.017977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | 1012 | -0.620628 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | 1288 | -0.746155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005091
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631862 17.193842
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631860 17.193784
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -194.979347730006793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4624 %
|
||
|
||
Double Excitation Contribution : 2.5376 %
|
||
|
||
||T1||/||T2|| : 6.1974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.985995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.035258 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.074095 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.058398 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.056913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.031860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.629829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6021046582 16.3841011891
|
||
2 1.5006565053 40.8349407330
|
||
3 1.5172048647 41.2852444983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -195.009103010447546
|
||
@@ 2 2 -194.110551163349783
|
||
@@ 2 3 -194.094002803963292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5610 %
|
||
|
||
||T1||/||T2|| : 11.4297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017842 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035302 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025297 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2494 %
|
||
|
||
Double Excitation Contribution (+/-): 56.1948 % / 43.5558 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
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 | 5 | | -0.040685 |
|
||
| 2 1 | 1 2 | 3 | | -0.027887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.494693 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.738726 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.311375 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.267394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.009988
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1853 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2488 % / 89.5659 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.035308 |
|
||
| 2 1 | 1 2 | 3 | | -0.022083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.304953 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.314211 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.415628 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.766034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.008609
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
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= 1.517205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601849 16.377146
|
||
2 1.503914 40.923590
|
||
3 1.520534 41.375826
|
||
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= 1.520534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601859 16.377409
|
||
2 1.503821 40.921049
|
||
3 1.520438 41.373226
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -194.090769525572426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 11.4532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2628 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4997 % / 44.2375 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | 5 | | -0.041484 |
|
||
| 2 1 | 1 2 | 3 | | -0.029002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499138 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734043 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307847 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.010252
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7897 % / 89.0242 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.035176 |
|
||
| 2 1 | 1 2 | 3 | | -0.022473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.299969 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | 0.322385 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | 0.418759 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.762853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.008629
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
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= 1.503821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601810 16.376092
|
||
2 1.504288 40.933762
|
||
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= 1.504288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601812 16.376129
|
||
2 1.504275 40.933408
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -194.106932553222236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 11.4532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017788 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.035215 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.025213 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2629 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4966 % / 44.2405 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | 5 | | -0.041501 |
|
||
| 2 1 | 1 2 | 3 | | -0.029008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 1 3 1 1 | 5 19 | (-) 1012 | -0.499156 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (+) 1014 | -0.734017 |
|
||
| 5 1 2 5 | 3 3 1 1 | 7 19 | (-) 1014 | -0.307845 |
|
||
| 6 4 3 6 | 1 1 1 1 | 5 14 | (-) 1288 | 0.275268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.010255
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600290 16.334727
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600287 16.334651
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -195.010920268198248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.5445 %
|
||
|
||
||T1||/||T2|| : 11.6053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.993615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.017448 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.034642 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024683 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.659905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6336184973 17.2416363733
|
||
2 1.5258261451 41.5198414721
|
||
3 1.6134615221 43.9045213867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.977589171326855
|
||
@@ 3 2 -194.085381523547511
|
||
@@ 3 3 -193.997746146521280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3844 %
|
||
|
||
Double Excitation Contribution : 2.6156 %
|
||
|
||
||T1||/||T2|| : 6.1018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058154 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059712 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075440 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.036029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197367
|
||
|
||
Printed all double excitations greater than 0.032346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0612 %
|
||
|
||
Double Excitation Contribution : 99.9388 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
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 | 6 | | 0.016401 |
|
||
| 3 1 | 1 2 | 3 | | -0.017342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.618428 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.748027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.004949
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.9045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2342 %
|
||
|
||
Double Excitation Contribution : 97.7658 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.076976 |
|
||
| 3 1 | 1 2 | 3 | | -0.118105 |
|
||
| 5 7 | 1 1 | 14 | | -0.036741 |
|
||
| 5 7 | 2 1 | 15 | | -0.030407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.621183 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.725616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.029895
|
||
|
||
Printed all double excitations greater than 0.197753
|
||
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= 1.613462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633516 17.238848
|
||
2 1.527245 41.558455
|
||
3 1.583518 43.089704
|
||
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= 1.583518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633450 17.237057
|
||
2 1.528135 41.582668
|
||
3 1.584370 43.112893
|
||
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= 1.584370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633452 17.237112
|
||
2 1.528111 41.582017
|
||
3 1.584346 43.112238
|
||
|
||
Converged root to diff. 0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.026862041868725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3916 %
|
||
|
||
Double Excitation Contribution : 2.6084 %
|
||
|
||
||T1||/||T2|| : 6.1105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.058041 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059591 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075323 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
Printed all double excitations greater than 0.032301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0632 %
|
||
|
||
Double Excitation Contribution : 99.9368 %
|
||
|
||
||T1||/||T2|| : 0.0252
|
||
|
||
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 | 6 | | 0.016601 |
|
||
| 3 1 | 1 2 | 3 | | -0.017696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.619666 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005029
|
||
|
||
Printed all double excitations greater than 0.199937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0001 %
|
||
|
||
Double Excitation Contribution : 99.9999 %
|
||
|
||
||T1||/||T2|| : 0.0010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 4 1 | 17 | | -0.000623 |
|
||
| 8 6 | 1 1 | 13 | | 0.000622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | 1037 | -0.487290 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | 0.487327 |
|
||
| 7 1 2 6 | 2 1 1 1 | 4 14 | 1287 | -0.487304 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.487300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.000400
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 1.528111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633333 17.233868
|
||
2 1.529760 41.626884
|
||
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= 1.529760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633337 17.233972
|
||
2 1.529715 41.625660
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -194.081492753881804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3966 %
|
||
|
||
Double Excitation Contribution : 2.6034 %
|
||
|
||
||T1||/||T2|| : 6.1165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.057962 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.059510 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075242 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197379
|
||
|
||
Printed all double excitations greater than 0.032270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0648 %
|
||
|
||
Double Excitation Contribution : 99.9352 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
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 | 6 | | 0.016752 |
|
||
| 3 1 | 1 2 | 3 | | -0.017977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | 1039 | -0.620628 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | 1325 | -0.746155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005091
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631862 17.193842
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631860 17.193784
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -194.979347730010318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4624 %
|
||
|
||
Double Excitation Contribution : 2.5376 %
|
||
|
||
||T1||/||T2|| : 6.1974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.985995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.056913 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.058398 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.074095 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.035258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.031860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.629829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6021046582 16.3841011894
|
||
2 1.5006565053 40.8349407323
|
||
3 1.5172048652 41.2852445128
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -195.009103010437059
|
||
@@ 3 2 -194.110551163375618
|
||
@@ 3 3 -194.094002803430811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.5610 %
|
||
|
||
||T1||/||T2|| : 11.4297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030374 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035302 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017842 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2494 %
|
||
|
||
Double Excitation Contribution (+/-): 56.1948 % / 43.5558 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
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 | 6 | | -0.040685 |
|
||
| 3 1 | 1 2 | 3 | | -0.027887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.311377 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.494691 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.738726 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.267397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.009988
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1853 %
|
||
|
||
Double Excitation Contribution (+/-): 10.2488 % / 89.5659 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.035308 |
|
||
| 3 1 | 1 2 | 3 | | -0.022083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.415651 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.304976 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.314211 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.766011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.008609
|
||
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
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= 1.517205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601849 16.377146
|
||
2 1.503914 40.923590
|
||
3 1.520534 41.375826
|
||
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= 1.520534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601859 16.377409
|
||
2 1.503821 40.921049
|
||
3 1.520438 41.373227
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -194.090769524577354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 11.4532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2628 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4997 % / 44.2375 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | 6 | | -0.041484 |
|
||
| 3 1 | 1 2 | 3 | | -0.029002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307849 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499137 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734043 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.010252
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7897 % / 89.0242 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.035176 |
|
||
| 3 1 | 1 2 | 3 | | -0.022473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | 0.418775 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.299984 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | -0.322384 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.762837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.008629
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
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= 1.503821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601810 16.376092
|
||
2 1.504288 40.933762
|
||
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= 1.504288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601812 16.376129
|
||
2 1.504275 40.933408
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -194.106932553398963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1978 % / 0.5588 %
|
||
|
||
||T1||/||T2|| : 11.4532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030291 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.035215 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017788 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.025213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2629 %
|
||
|
||
Double Excitation Contribution (+/-): 55.4966 % / 44.2405 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | 6 | | -0.041501 |
|
||
| 3 1 | 1 2 | 3 | | -0.029008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 4 1 1 | 11 20 | (-) 1037 | -0.307847 |
|
||
| 3 1 5 5 | 2 4 1 1 | 13 20 | (-) 1039 | -0.499154 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (+) 1325 | 0.734017 |
|
||
| 3 1 6 6 | 2 4 1 1 | 9 17 | (-) 1325 | 0.275269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.010255
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600290 16.334727
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600287 16.334651
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -195.010920268172327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.5445 %
|
||
|
||
||T1||/||T2|| : 11.6053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.993615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029751 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.034642 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.017448 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
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= 1.554400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2287424725 33.4357835146
|
||
2 1.2419066292 33.7939984403
|
||
3 1.3528648738 36.8133258643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.382465196144722
|
||
@@ 4 2 -194.369301039445787
|
||
@@ 4 3 -194.258342794884953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7230 %
|
||
|
||
Double Excitation Contribution : 1.2770 %
|
||
|
||
||T1||/||T2|| : 8.7925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700641 |
|
||
| 7 6 | 1 1 | 8 | | -0.700641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004582 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009718 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009626 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005269 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009484 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004771 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009484 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005533 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005533 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006372 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006372 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004582 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009718 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004771 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009484 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009484 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008497 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011508 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011508 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009626 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005269 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005533 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005533 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006372 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006372 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011508 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008497 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011508 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007450 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005336 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007450 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007654 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005336 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007450 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007450 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007654 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007654 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007654 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005957 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006608 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006608 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005354 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005957 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005354 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007461 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018273 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009543 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018273 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004558 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005957 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006877 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011619 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007461 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008304 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006608 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007461 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005957 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008304 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006608 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007461 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018273 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006877 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009543 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018273 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011619 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004558 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007775 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005232 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005232 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008507 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008507 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007775 |
|
||
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005243 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005461 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005232 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008507 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005232 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008507 |
|
||
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005243 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005461 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009081 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009081 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009081 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009081 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006122 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012067 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007710 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011373 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008662 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005099 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008633 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013896 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007383 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013272 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007383 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013896 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013272 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005099 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008633 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013896 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007710 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011373 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006122 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008662 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012067 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013896 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005526 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008561 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017100 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011569 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008888 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004658 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004998 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005471 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006338 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004998 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005710 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005461 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005526 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.017100 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009546 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004681 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005710 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006338 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.017100 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011569 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008888 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.017100 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008561 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009546 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005471 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004658 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005461 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004681 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004998 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
Printed all double excitations greater than 0.004520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4872 %
|
||
|
||
Double Excitation Contribution : 1.5128 %
|
||
|
||
||T1||/||T2|| : 8.0687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700537 |
|
||
| 7 6 | 1 1 | 8 | | 0.700537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025427 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025427 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029690 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198481
|
||
|
||
Printed all double excitations greater than 0.024599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0033 %
|
||
|
||
Double Excitation Contribution : 99.9967 %
|
||
|
||
||T1||/||T2|| : 0.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.004031 |
|
||
| 7 6 | 1 1 | 8 | | -0.004031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.931435 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.319604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
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= 1.352865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.228785 33.436951
|
||
2 1.241968 33.795680
|
||
3 1.363318 37.097774
|
||
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= 1.363318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.228784 33.436910
|
||
2 1.241966 33.795614
|
||
3 1.362807 37.083862
|
||
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= 1.362807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.228784 33.436912
|
||
2 1.241966 33.795618
|
||
3 1.362832 37.084544
|
||
|
||
Converged root to diff. -0.000025 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -194.248375700208697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7263 %
|
||
|
||
Double Excitation Contribution : 1.2737 %
|
||
|
||
||T1||/||T2|| : 8.8040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700649 |
|
||
| 7 6 | 1 1 | 8 | | -0.700649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004575 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009715 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009584 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005267 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009481 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004765 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009481 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005531 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005531 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004575 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009715 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004765 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009481 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009481 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008490 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011505 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011505 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009584 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005267 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005531 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005531 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011505 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008490 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011505 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007446 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005324 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007446 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007653 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005324 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007446 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007446 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007653 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007653 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007653 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005955 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006606 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006606 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005365 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005955 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005365 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007459 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018253 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009546 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018253 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004559 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005955 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006881 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005316 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011605 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007459 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008298 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006606 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007459 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005955 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008298 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006606 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007459 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018253 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006881 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009546 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018253 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011605 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005316 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004559 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007772 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005230 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005230 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008504 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008504 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007772 |
|
||
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005239 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005460 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005230 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008504 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005230 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008504 |
|
||
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005239 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005460 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009076 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009076 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009076 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009076 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006113 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012056 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011367 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008658 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005095 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008630 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013887 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007380 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013267 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007380 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013887 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013267 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005095 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008630 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013887 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011367 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006113 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008658 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012056 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013887 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005523 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008522 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016977 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011566 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008847 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004654 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005463 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006309 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005704 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005457 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005523 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016977 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009544 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004680 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005704 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006309 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016977 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011566 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008847 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016977 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008522 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009544 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005463 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004654 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005457 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004680 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
Printed all double excitations greater than 0.004514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4957 %
|
||
|
||
Double Excitation Contribution : 1.5043 %
|
||
|
||
||T1||/||T2|| : 8.0917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700566 |
|
||
| 7 6 | 1 1 | 8 | | 0.700566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025399 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025399 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029395 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
Printed all double excitations greater than 0.024530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0013 %
|
||
|
||
Double Excitation Contribution : 99.9987 %
|
||
|
||
||T1||/||T2|| : 0.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.002500 |
|
||
| 7 6 | 1 1 | 8 | | -0.002500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.930213 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | 905 | 0.322335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 1.241966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.228808 33.437554
|
||
2 1.241999 33.796515
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -194.369208567214315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7275 %
|
||
|
||
Double Excitation Contribution : 1.2725 %
|
||
|
||
||T1||/||T2|| : 8.8081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700654 |
|
||
| 7 6 | 1 1 | 8 | | -0.700654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 |
|
||
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 |
|
||
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
Printed all double excitations greater than 0.004512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5002 %
|
||
|
||
Double Excitation Contribution : 1.4998 %
|
||
|
||
||T1||/||T2|| : 8.1042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700583 |
|
||
| 7 6 | 1 1 | 8 | | 0.700583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.025393 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.025393 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.029224 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.029224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
Printed all double excitations greater than 0.024493
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.228808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.228809 33.437603
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -194.382398313538090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7275 %
|
||
|
||
Double Excitation Contribution : 1.2725 %
|
||
|
||
||T1||/||T2|| : 8.8081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.700654 |
|
||
| 7 6 | 1 1 | 8 | | -0.700654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 11 3 | 49 | 0.004570 |
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009713 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.009575 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005265 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009479 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004762 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009479 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005528 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005528 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006371 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006371 |
|
||
| 3 6 1 5 | 1 1 2 1 | 3 11 | 193 | -0.004570 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009713 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004762 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009479 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009479 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008487 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011504 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011504 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.009575 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005265 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005528 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005528 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006371 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006371 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011504 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008487 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011504 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007443 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.005319 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007443 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007652 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.005319 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007443 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007443 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007652 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007652 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007652 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.005953 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | 0.006604 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | -0.006604 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.005371 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.005953 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.005371 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007458 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018243 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.009548 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018243 |
|
||
| 3 5 2 5 | 2 6 1 1 | 4 20 | 574 | -0.004561 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.005953 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.006883 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | 576 | -0.005318 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.011597 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.006224 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007458 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008292 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | 0.006604 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007458 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.005953 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.006224 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008292 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | 0.006604 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007458 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018243 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.006883 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.009548 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018243 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.011597 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | 622 | 0.005318 |
|
||
| 6 7 7 7 | 1 2 1 1 | 10 24 | 624 | 0.004561 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007771 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005229 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005229 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.008501 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.008501 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007771 |
|
||
| 1 2 7 5 | 1 1 1 1 | 15 12 | 849 | -0.005242 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | -0.005459 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005229 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.008501 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005229 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.008501 |
|
||
| 3 1 5 6 | 1 3 1 1 | 12 16 | 922 | 0.005242 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | 0.005459 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.009073 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.009073 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.009073 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.009073 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.006107 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012050 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.007705 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011365 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.008656 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.005094 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.008629 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013878 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.007382 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013265 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.007382 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013878 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013265 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.005094 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.008629 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013878 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.007705 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011365 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.006107 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.008656 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012050 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013878 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | -0.005521 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.008503 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016954 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011563 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.008826 |
|
||
| 7 1 2 5 | 2 4 1 1 | 4 20 | 1199 | 0.004652 |
|
||
| 7 1 2 5 | 1 5 1 1 | 3 21 | 1209 | -0.004996 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | 1178 | -0.005458 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.006295 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | 1211 | -0.004996 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.005700 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | 1204 | -0.005454 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.005521 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.016954 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009542 |
|
||
| 2 1 7 5 | 1 3 1 1 | 10 19 | 1194 | -0.004679 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.005700 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.006295 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.016954 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.011563 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008826 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.016954 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.008503 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009542 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | 1228 | 0.005458 |
|
||
| 8 3 1 7 | 1 2 1 1 | 1 25 | 1251 | -0.004652 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | 1254 | 0.005454 |
|
||
| 6 3 3 7 | 1 1 1 1 | 5 24 | 1244 | 0.004679 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | 1259 | 0.004996 |
|
||
| 2 3 7 7 | 2 2 1 1 | 11 25 | 1261 | 0.004996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
Printed all double excitations greater than 0.004512
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.565249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1895872615 32.3703160250
|
||
2 1.2284354896 33.4274300852
|
||
3 1.2998451468 35.3705857031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -194.421620407115256
|
||
@@ 4 2 -194.382772179033822
|
||
@@ 4 3 -194.311362521851891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.2759 %
|
||
|
||
||T1||/||T2|| : 16.3302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702280 |
|
||
| 7 6 | 1 1 | 8 | | 0.702280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004745 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004649 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003776 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002734 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004054 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004741 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004805 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003042 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004565 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002635 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002767 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004745 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004805 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003042 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004565 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004741 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004321 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002522 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004143 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005715 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004649 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003776 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002734 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004054 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002767 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002635 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005715 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004321 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002522 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004143 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002614 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003699 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002614 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003699 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003812 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003812 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005878 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004787 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005878 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004787 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010748 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005735 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004361 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002973 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007766 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002956 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002658 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006075 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003243 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003599 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002710 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004317 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003311 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003737 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002973 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003243 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003599 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002710 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004317 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003311 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003737 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004361 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007766 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002956 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010748 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005735 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006075 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002658 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003823 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002587 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002538 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004247 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003823 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002809 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002587 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004247 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002538 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002809 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004474 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003582 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004474 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003130 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006036 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003451 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005529 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004554 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004341 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002557 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002497 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004719 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004803 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007050 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004803 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006855 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007050 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002497 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006855 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003451 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005529 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003130 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004554 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004341 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006036 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004719 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002557 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002589 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004016 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009371 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005543 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003062 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005497 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002492 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002969 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002451 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002803 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002589 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003017 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004248 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002451 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005497 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002492 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009371 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005543 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003017 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004016 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004248 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003062 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002803 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199626
|
||
|
||
|
||
Printed all double excitations greater than 0.002445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1070 % / 0.3694 %
|
||
|
||
||T1||/||T2|| : 14.4526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.703567 |
|
||
| 7 6 | 1 1 | 8 | | 0.703567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014482 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014482 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015860 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.013805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 99.8535 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.013721 |
|
||
| 7 6 | 1 1 | 8 | | 0.013721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.931882 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.317864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.003889
|
||
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
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= 1.299845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.189624 32.371324
|
||
2 1.228506 33.429350
|
||
3 1.314143 35.759649
|
||
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= 1.314143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.189624 32.371318
|
||
2 1.228505 33.429322
|
||
3 1.313431 35.740276
|
||
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= 1.313431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.189624 32.371318
|
||
2 1.228505 33.429323
|
||
3 1.313467 35.741244
|
||
|
||
Converged root to diff. -0.000036 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -194.297741083223173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0973 % / 0.2751 %
|
||
|
||
||T1||/||T2|| : 16.3560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702280 |
|
||
| 7 6 | 1 1 | 8 | | 0.702280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004744 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004601 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003745 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002733 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004049 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002989 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004740 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004797 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003041 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004563 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002765 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003069 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003217 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004744 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004797 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003041 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004563 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002989 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004740 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004305 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002519 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004140 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003502 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005714 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004601 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003745 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002733 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004049 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002765 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003217 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003069 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005714 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004305 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002519 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004140 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003502 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002786 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002689 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002458 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005860 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004785 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005860 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004785 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010723 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005734 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004350 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007743 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002961 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006065 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003596 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002706 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004313 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003309 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003596 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002706 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004313 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003309 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004350 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007743 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002961 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010723 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005734 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006065 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003821 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004245 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003821 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004245 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003579 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003124 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006029 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005527 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004551 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004340 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002556 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002496 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004277 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004715 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004797 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007048 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004797 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006848 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007048 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002496 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004277 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006848 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005527 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003124 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004551 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004340 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006029 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004715 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002556 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002588 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003994 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009299 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004221 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005556 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005515 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003050 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005476 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002472 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002966 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002471 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002449 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002801 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002588 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.003002 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004249 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002449 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005476 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002472 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009299 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005556 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005515 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.003002 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003994 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004249 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003050 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002801 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004221 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002471 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199627
|
||
|
||
|
||
Printed all double excitations greater than 0.002441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1066 % / 0.3651 %
|
||
|
||
||T1||/||T2|| : 14.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.703581 |
|
||
| 7 6 | 1 1 | 8 | | 0.703581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014454 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014454 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015628 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1112 % / 99.8799 %
|
||
|
||
||T1||/||T2|| : 0.0094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.006619 |
|
||
| 7 6 | 1 1 | 8 | | 0.006619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.930407 |
|
||
| 4 1 6 6 | 1 2 1 1 | 14 15 | (-) 905 | -0.321445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.001888
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 1.228505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.189640 32.371764
|
||
2 1.228524 33.429833
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -194.382683878967754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
|
||
|
||
||T1||/||T2|| : 16.3633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702281 |
|
||
| 7 6 | 1 1 | 8 | | 0.702281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199628
|
||
|
||
|
||
Printed all double excitations greater than 0.002440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1065 % / 0.3646 %
|
||
|
||
||T1||/||T2|| : 14.5356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.703584 |
|
||
| 7 6 | 1 1 | 8 | | 0.703584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.014450 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.014450 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015599 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.015599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.013727
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.189640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.189641 32.371781
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -194.421566580704479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 0.2749 %
|
||
|
||
||T1||/||T2|| : 16.3633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.702281 |
|
||
| 7 6 | 1 1 | 8 | | 0.702281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004743 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.004595 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | 0.003742 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002732 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.004046 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002988 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004738 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.004795 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.003040 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004562 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | (-) 89 | 0.002633 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002764 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.003068 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003216 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004743 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.004795 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.003040 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004562 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002988 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004738 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004303 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.002518 |
|
||
| 5 6 7 5 | 2 1 1 1 | 15 11 | (-) 205 | 0.004139 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003501 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002463 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005713 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.004595 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | -0.003742 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002732 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.004046 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002764 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | (-) 257 | -0.002633 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003216 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.003068 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002463 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005713 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.004303 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002518 |
|
||
| 7 5 5 6 | 1 4 1 1 | 11 16 | (-) 296 | -0.004139 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003501 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.002605 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (+) 317 | 0.002785 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003695 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.002605 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003695 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003811 |
|
||
| 5 5 7 6 | 1 5 1 1 | 14 17 | (+) 318 | 0.002688 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.002457 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003811 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005857 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004782 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005857 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004782 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010720 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.004455 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005732 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.004351 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.002972 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007739 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.002960 |
|
||
| 2 5 3 5 | 2 6 1 1 | 6 20 | (-) 576 | -0.002659 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.006063 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.003242 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003595 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.002705 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004312 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | (-) 537 | 0.003308 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003735 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.002972 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.003242 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003595 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.002705 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004312 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | (-) 585 | -0.003308 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003735 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.004351 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007739 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.002960 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.004455 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010720 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005732 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.006063 |
|
||
| 7 7 6 7 | 1 2 1 1 | 8 24 | (-) 622 | -0.002659 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003820 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002586 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | (-) 679 | 0.002536 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.004244 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003820 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | (-) 868 | 0.002808 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002586 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.004244 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | (-) 932 | 0.002536 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | (-) 923 | -0.002808 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.004469 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003578 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.004469 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003122 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006027 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.003450 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005524 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.004549 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.004338 |
|
||
| 7 5 2 1 | 2 6 1 1 | 4 6 | (+) 1045 | 0.002555 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.002494 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.004275 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004711 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.004796 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007045 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.004796 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006844 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.007045 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.002494 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.004275 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006844 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.003450 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005524 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003122 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.004549 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.004338 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006027 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004711 |
|
||
| 2 5 7 1 | 1 4 1 2 | 10 10 | (+) 1095 | 0.002555 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.002587 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003990 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.009276 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004219 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005553 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005512 |
|
||
| 6 1 3 5 | 1 2 1 1 | 5 18 | (-) 1178 | -0.003049 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.005473 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.002470 |
|
||
| 6 1 3 5 | 2 4 1 1 | 6 20 | (-) 1201 | 0.002965 |
|
||
| 6 1 3 5 | 1 5 1 1 | 5 21 | (-) 1211 | -0.002470 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.002447 |
|
||
| 3 1 6 5 | 2 4 1 1 | 9 20 | (-) 1204 | -0.002800 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.002587 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.002999 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004247 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.002447 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.005473 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.002470 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.009276 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005553 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005512 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.002999 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003990 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.004247 |
|
||
| 2 2 7 6 | 2 1 1 1 | 11 22 | (-) 1228 | -0.003049 |
|
||
| 7 3 2 7 | 2 2 1 1 | 4 25 | (-) 1254 | -0.002800 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.004219 |
|
||
| 3 3 6 7 | 2 2 1 1 | 9 25 | (-) 1259 | -0.002470 |
|
||
| 2 3 7 7 | 1 1 1 1 | 10 24 | (-) 1249 | 0.002965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199628
|
||
|
||
|
||
Printed all double excitations greater than 0.002440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
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= 1.521094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7381727275 20.0867017002
|
||
2 0.8049984524 21.9051221758
|
||
3 1.5276403857 41.5692094693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.873034941195925
|
||
@@ 5 2 -194.806209216285538
|
||
@@ 5 3 -194.083567282976617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5008 %
|
||
|
||
Double Excitation Contribution : 1.4992 %
|
||
|
||
||T1||/||T2|| : 8.1057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701473 |
|
||
| 3 7 | 1 1 | 24 | | 0.701473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
Printed all double excitations greater than 0.024488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4075 %
|
||
|
||
Double Excitation Contribution : 1.5925 %
|
||
|
||
||T1||/||T2|| : 7.8609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699532 |
|
||
| 3 7 | 1 1 | 24 | | 0.699532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.198401
|
||
|
||
Printed all double excitations greater than 0.025239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1990 %
|
||
|
||
Double Excitation Contribution : 3.8010 %
|
||
|
||
||T1||/||T2|| : 5.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.255034 |
|
||
| 5 1 | 1 2 | 7 | | 0.943894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038992
|
||
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= 1.527640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.738175 20.086772
|
||
2 0.805001 21.905181
|
||
3 1.527655 41.569611
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -194.083552527903350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5008 %
|
||
|
||
Double Excitation Contribution : 1.4992 %
|
||
|
||
||T1||/||T2|| : 8.1057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701473 |
|
||
| 3 7 | 1 1 | 24 | | 0.701473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026711 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.040153 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026711 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.040153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
Printed all double excitations greater than 0.024488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4075 %
|
||
|
||
Double Excitation Contribution : 1.5925 %
|
||
|
||
||T1||/||T2|| : 7.8609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699532 |
|
||
| 3 7 | 1 1 | 24 | | 0.699532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026364 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.039134 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026364 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.198401
|
||
|
||
Printed all double excitations greater than 0.025239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1990 %
|
||
|
||
Double Excitation Contribution : 3.8010 %
|
||
|
||
||T1||/||T2|| : 5.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.255034 |
|
||
| 5 1 | 1 2 | 7 | | 0.943894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.040927 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.062079 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.063839 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.063839 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.044829 |
|
||
| 2 5 6 5 | 2 3 1 1 | 23 17 | 423 | 0.042005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196162
|
||
|
||
Printed all double excitations greater than 0.038992
|
||
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= 0.805001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737976 20.081359
|
||
2 0.804856 21.901234
|
||
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= 0.804856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737976 20.081358
|
||
2 0.804856 21.901234
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.806352118002394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5122 %
|
||
|
||
Double Excitation Contribution : 1.4878 %
|
||
|
||
||T1||/||T2|| : 8.1372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701514 |
|
||
| 3 7 | 1 1 | 24 | | 0.701514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026645 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039954 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026645 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
Printed all double excitations greater than 0.024395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4196 %
|
||
|
||
Double Excitation Contribution : 1.5804 %
|
||
|
||
||T1||/||T2|| : 7.8915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699569 |
|
||
| 3 7 | 1 1 | 24 | | 0.699569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.026291 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | -0.038937 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026291 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.038937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
Printed all double excitations greater than 0.025143
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.737976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737962 20.080979
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.873245250985605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5130 %
|
||
|
||
Double Excitation Contribution : 1.4870 %
|
||
|
||
||T1||/||T2|| : 8.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701517 |
|
||
| 3 7 | 1 1 | 24 | | 0.701517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.026640 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | 525 | 0.039941 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.026640 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | 575 | -0.039941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
Printed all double excitations greater than 0.024388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
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= 1.451770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6674714019 18.1628207674
|
||
2 0.7093385802 19.3020846419
|
||
3 1.4527389920 39.5310388669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.943736266712847
|
||
@@ 5 2 -194.901869088414003
|
||
@@ 5 3 -194.158468676697396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
|
||
|
||
||T1||/||T2|| : 16.4678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702841 |
|
||
| 3 7 | 1 1 | 24 | | 0.702841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
|
||
|
||
||T1||/||T2|| : 15.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.704952 |
|
||
| 3 7 | 1 1 | 24 | | -0.704952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199588
|
||
|
||
|
||
Printed all double excitations greater than 0.012825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2275 % / 19.8979 %
|
||
|
||
||T1||/||T2|| : 1.9922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.385344 |
|
||
| 5 1 | 1 2 | 7 | | 0.795477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.178745
|
||
|
||
|
||
Printed all double excitations greater than 0.089723
|
||
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= 1.452739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667472 18.162839
|
||
2 0.709339 19.302100
|
||
3 1.452733 39.530889
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -194.158474186389213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 0.2692 %
|
||
|
||
||T1||/||T2|| : 16.4678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702841 |
|
||
| 3 7 | 1 1 | 24 | | 0.702841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015337 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199632
|
||
|
||
|
||
Printed all double excitations greater than 0.012123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 0.3191 %
|
||
|
||
||T1||/||T2|| : 15.5621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.704952 |
|
||
| 3 7 | 1 1 | 24 | | -0.704952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013545 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015586 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013545 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199588
|
||
|
||
|
||
Printed all double excitations greater than 0.012825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.8746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2275 % / 19.8979 %
|
||
|
||
||T1||/||T2|| : 1.9922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 17 | | 0.385344 |
|
||
| 5 1 | 1 2 | 7 | | 0.795477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.308897 |
|
||
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.308897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.178745
|
||
|
||
|
||
Printed all double excitations greater than 0.089723
|
||
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= 0.709339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667149 18.154060
|
||
2 0.709098 19.295547
|
||
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= 0.709098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667149 18.154057
|
||
2 0.709098 19.295544
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.902109438967216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
|
||
|
||
||T1||/||T2|| : 16.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702851 |
|
||
| 3 7 | 1 1 | 24 | | 0.702851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199635
|
||
|
||
|
||
Printed all double excitations greater than 0.012077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 0.3167 %
|
||
|
||
||T1||/||T2|| : 15.6193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.704963 |
|
||
| 3 7 | 1 1 | 24 | | -0.704963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.013461 |
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015501 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | -0.013461 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012779
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.667129 18.153513
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.944078320400905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0974 % / 0.2672 %
|
||
|
||
||T1||/||T2|| : 16.5307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.702851 |
|
||
| 3 7 | 1 1 | 24 | | 0.702851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015255 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199635
|
||
|
||
|
||
Printed all double excitations greater than 0.012077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.509869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7827429500 21.2995191489
|
||
2 1.1426229185 31.0923512414
|
||
3 1.3609469567 37.0332505284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.828464718697518
|
||
@@ 6 2 -194.468584750192036
|
||
@@ 6 3 -194.250260711945032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5398 %
|
||
|
||
Double Excitation Contribution : 2.4602 %
|
||
|
||
||T1||/||T2|| : 6.2966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.984386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046672 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035938 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.035158 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035832 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070923 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197524
|
||
|
||
Printed all double excitations greater than 0.031370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0978 %
|
||
|
||
Double Excitation Contribution : 1.9022 %
|
||
|
||
||T1||/||T2|| : 7.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.986103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.027844 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.198089
|
||
|
||
Printed all double excitations greater than 0.027584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3116 %
|
||
|
||
Double Excitation Contribution : 99.6884 %
|
||
|
||
||T1||/||T2|| : 0.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.029191 |
|
||
| 2 5 | 1 1 | 12 | | 0.035412 |
|
||
| 5 2 | 1 1 | 5 | | -0.031153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.692686 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.680085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.011164
|
||
|
||
Printed all double excitations greater than 0.199688
|
||
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= 1.360947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782601 21.295654
|
||
2 1.142611 31.092018
|
||
3 1.366161 37.175124
|
||
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= 1.366161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782606 21.295803
|
||
2 1.142612 31.092049
|
||
3 1.365991 37.170518
|
||
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= 1.365991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782606 21.295798
|
||
2 1.142612 31.092048
|
||
3 1.365997 37.170668
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -194.245210723091390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5526 %
|
||
|
||
Double Excitation Contribution : 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.984450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.046262 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035850 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034801 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035738 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070803 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.051110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1053 %
|
||
|
||
Double Excitation Contribution : 1.8947 %
|
||
|
||
||T1||/||T2|| : 7.1958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.986138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
Printed all double excitations greater than 0.027529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3205 %
|
||
|
||
Double Excitation Contribution : 99.6795 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.029178 |
|
||
| 2 5 | 1 1 | 12 | | 0.036168 |
|
||
| 5 2 | 1 1 | 5 | | -0.031712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.694526 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | 0.677751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.011322
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
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= 1.142612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782414 21.290559
|
||
2 1.142594 31.091569
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.468613505585381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5701 %
|
||
|
||
Double Excitation Contribution : 2.4299 %
|
||
|
||
||T1||/||T2|| : 6.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.984537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045712 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035733 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.034334 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035613 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070626 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1153 %
|
||
|
||
Double Excitation Contribution : 1.8847 %
|
||
|
||
||T1||/||T2|| : 7.2151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.986183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.039390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.198106
|
||
|
||
Printed all double excitations greater than 0.027457
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782148 21.283317
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782147 21.283311
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.829060347447410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5943 %
|
||
|
||
Double Excitation Contribution : 2.4057 %
|
||
|
||
||T1||/||T2|| : 6.3694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.984659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.044956 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | 0.035561 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.033690 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | 0.035431 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.070378 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | -0.050703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197580
|
||
|
||
Printed all double excitations greater than 0.031020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.483255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7718261635 21.0024582779
|
||
2 1.0927295780 29.7346843847
|
||
3 1.3357790807 36.3483977838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.839381505167353
|
||
@@ 6 2 -194.518478090648983
|
||
@@ 6 3 -194.275428587980741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.5014 %
|
||
|
||
||T1||/||T2|| : 12.4848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019305 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.020003 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029245 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018775 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1652 % / 0.4304 %
|
||
|
||
||T1||/||T2|| : 12.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.987775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019824 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5042 % / 87.0867 %
|
||
|
||
||T1||/||T2|| : 0.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.019111 |
|
||
| 2 5 | 1 1 | 12 | | 0.050572 |
|
||
| 5 2 | 1 1 | 5 | | 0.032400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.499756 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.349844 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.751631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.012793
|
||
|
||
|
||
Printed all double excitations greater than 0.199590
|
||
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= 1.335779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771670 20.998196
|
||
2 1.092715 29.734281
|
||
3 1.340795 36.484900
|
||
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= 1.340795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771677 20.998396
|
||
2 1.092717 29.734338
|
||
3 1.340632 36.480444
|
||
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= 1.340632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771677 20.998389
|
||
2 1.092717 29.734336
|
||
3 1.340637 36.480590
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -194.270570615702894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
|
||
|
||
||T1||/||T2|| : 12.5170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.019115 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019945 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029185 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018724 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.4284 %
|
||
|
||
||T1||/||T2|| : 12.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.987783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019794 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4226 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5757 % / 87.0018 %
|
||
|
||
||T1||/||T2|| : 0.0651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.018469 |
|
||
| 2 5 | 1 1 | 12 | | 0.051757 |
|
||
| 5 2 | 1 1 | 5 | | 0.032911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.502328 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | -0.350791 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (-) 1287 | -0.750036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.013001
|
||
|
||
|
||
Printed all double excitations greater than 0.199577
|
||
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= 1.092717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771438 20.991906
|
||
2 1.092692 29.733657
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.518515853867854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.4951 %
|
||
|
||
||T1||/||T2|| : 12.5651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018863 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019854 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.029091 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018639 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.015867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.4254 %
|
||
|
||
||T1||/||T2|| : 13.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.987802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019746 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.016027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.015332
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771175 20.984742
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771175 20.984734
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.840032858384546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.4908 %
|
||
|
||
||T1||/||T2|| : 12.6206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.994742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018534 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | -0.019757 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.028985 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | -0.018549 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | 0.026150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199375
|
||
|
||
|
||
Printed all double excitations greater than 0.015798
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
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= 1.509869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7827429500 21.2995191489
|
||
2 1.1426229185 31.0923512414
|
||
3 1.3609469567 37.0332505284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.828464718697489
|
||
@@ 7 2 -194.468584750192036
|
||
@@ 7 3 -194.250260711945060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5398 %
|
||
|
||
Double Excitation Contribution : 2.4602 %
|
||
|
||
||T1||/||T2|| : 6.2966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.984386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035938 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046672 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.035158 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035832 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051232 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197524
|
||
|
||
Printed all double excitations greater than 0.031370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0978 %
|
||
|
||
Double Excitation Contribution : 1.9022 %
|
||
|
||
||T1||/||T2|| : 7.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.986103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.027844 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.198089
|
||
|
||
Printed all double excitations greater than 0.027584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3116 %
|
||
|
||
Double Excitation Contribution : 99.6884 %
|
||
|
||
||T1||/||T2|| : 0.0559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.029191 |
|
||
| 3 5 | 1 1 | 12 | | 0.035412 |
|
||
| 5 3 | 1 1 | 6 | | -0.031153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.692686 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.680085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.011164
|
||
|
||
Printed all double excitations greater than 0.199688
|
||
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= 1.360947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782601 21.295654
|
||
2 1.142611 31.092018
|
||
3 1.366161 37.175124
|
||
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= 1.366161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782606 21.295803
|
||
2 1.142612 31.092049
|
||
3 1.365991 37.170518
|
||
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= 1.365991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782606 21.295798
|
||
2 1.142612 31.092048
|
||
3 1.365997 37.170668
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -194.245210723091390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5526 %
|
||
|
||
Double Excitation Contribution : 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.984450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035850 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.046262 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034801 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035738 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.051110 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
Printed all double excitations greater than 0.031288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1053 %
|
||
|
||
Double Excitation Contribution : 1.8947 %
|
||
|
||
||T1||/||T2|| : 7.1958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.986138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
Printed all double excitations greater than 0.027529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3205 %
|
||
|
||
Double Excitation Contribution : 99.6795 %
|
||
|
||
||T1||/||T2|| : 0.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.029178 |
|
||
| 3 5 | 1 1 | 12 | | 0.036168 |
|
||
| 5 3 | 1 1 | 6 | | -0.031712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.694526 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | 0.677751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.011322
|
||
|
||
Printed all double excitations greater than 0.199679
|
||
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= 1.142612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782414 21.290559
|
||
2 1.142594 31.091569
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.468613505585381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5701 %
|
||
|
||
Double Excitation Contribution : 2.4299 %
|
||
|
||
||T1||/||T2|| : 6.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.984537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035733 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045712 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.034334 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035613 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050942 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197555
|
||
|
||
Printed all double excitations greater than 0.031177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1153 %
|
||
|
||
Double Excitation Contribution : 1.8847 %
|
||
|
||
||T1||/||T2|| : 7.2151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.986183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.039390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.198106
|
||
|
||
Printed all double excitations greater than 0.027457
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782148 21.283317
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.782147 21.283311
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.829060347447410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5943 %
|
||
|
||
Double Excitation Contribution : 2.4057 %
|
||
|
||
||T1||/||T2|| : 6.3694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.984659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | 0.035561 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.044956 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.033690 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | 0.035431 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | -0.050703 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.070378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197580
|
||
|
||
Printed all double excitations greater than 0.031020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
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= 1.483255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7718261635 21.0024582779
|
||
2 1.0927295780 29.7346843847
|
||
3 1.3357790807 36.3483977838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.839381505167353
|
||
@@ 7 2 -194.518478090648983
|
||
@@ 7 3 -194.275428587980741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.5014 %
|
||
|
||
||T1||/||T2|| : 12.4848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019305 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018775 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.020003 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026393 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1652 % / 0.4304 %
|
||
|
||
||T1||/||T2|| : 12.9194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.987775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016735 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5042 % / 87.0867 %
|
||
|
||
||T1||/||T2|| : 0.0641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.019111 |
|
||
| 3 5 | 1 1 | 12 | | 0.050572 |
|
||
| 5 3 | 1 1 | 6 | | 0.032400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.499756 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.349844 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.751631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.012793
|
||
|
||
|
||
Printed all double excitations greater than 0.199590
|
||
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= 1.335779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771670 20.998196
|
||
2 1.092715 29.734281
|
||
3 1.340795 36.484900
|
||
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= 1.340795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771677 20.998396
|
||
2 1.092717 29.734338
|
||
3 1.340632 36.480444
|
||
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= 1.340632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771677 20.998389
|
||
2 1.092717 29.734336
|
||
3 1.340637 36.480590
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -194.270570615702894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1353 % / 0.4989 %
|
||
|
||
||T1||/||T2|| : 12.5170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.019115 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018724 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019945 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026337 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.4284 %
|
||
|
||
||T1||/||T2|| : 12.9547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.987783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016440 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4226 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5757 % / 87.0018 %
|
||
|
||
||T1||/||T2|| : 0.0651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.018469 |
|
||
| 3 5 | 1 1 | 12 | | 0.051757 |
|
||
| 5 3 | 1 1 | 6 | | 0.032911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.502328 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | 0.350791 |
|
||
| 3 5 6 6 | 1 5 1 1 | 8 17 | (-) 1324 | -0.750036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.013001
|
||
|
||
|
||
Printed all double excitations greater than 0.199577
|
||
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= 1.092717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771438 20.991906
|
||
2 1.092692 29.733657
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.518515853867854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1343 % / 0.4951 %
|
||
|
||
||T1||/||T2|| : 12.5651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018863 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018639 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019854 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026246 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.029091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.015867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 0.4254 %
|
||
|
||
||T1||/||T2|| : 13.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.987802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.016027 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.015332
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771175 20.984742
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.771175 20.984734
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.840032858384546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.4908 %
|
||
|
||
||T1||/||T2|| : 12.6206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.994742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018534 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | 0.018549 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | -0.019757 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | 0.026150 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.028985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199375
|
||
|
||
|
||
Printed all double excitations greater than 0.015798
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.607165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7382029753 20.0875247847
|
||
2 0.7408109796 20.1584921929
|
||
3 1.4086217774 38.3305483912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.873004693396439
|
||
@@ 8 2 -194.870396689051972
|
||
@@ 8 3 -194.202585891260242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4992 %
|
||
|
||
Double Excitation Contribution : 1.5008 %
|
||
|
||
||T1||/||T2|| : 8.1014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701467 |
|
||
| 3 6 | 1 1 | 8 | | 0.701467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035433 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027677 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027677 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
Printed all double excitations greater than 0.024501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5478 %
|
||
|
||
Double Excitation Contribution : 1.4522 %
|
||
|
||
||T1||/||T2|| : 8.2378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701566 |
|
||
| 3 6 | 1 1 | 8 | | 0.701566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035380 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025776 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025776 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
Printed all double excitations greater than 0.024101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0060 %
|
||
|
||
Double Excitation Contribution : 99.9940 %
|
||
|
||
||T1||/||T2|| : 0.0078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005454 |
|
||
| 3 6 | 1 1 | 8 | | 0.005454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704239 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.408622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.738136 20.085699
|
||
2 0.740747 20.156739
|
||
3 1.418493 38.599147
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.418493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.738140 20.085798
|
||
2 0.740750 20.156839
|
||
3 1.418029 38.586537
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.418029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.738139 20.085793
|
||
2 0.740750 20.156834
|
||
3 1.418051 38.587130
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -194.193156702957850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5029 %
|
||
|
||
Double Excitation Contribution : 1.4971 %
|
||
|
||
||T1||/||T2|| : 8.1114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701480 |
|
||
| 3 6 | 1 1 | 8 | | 0.701480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035368 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027616 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027616 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
Printed all double excitations greater than 0.024471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5507 %
|
||
|
||
Double Excitation Contribution : 1.4493 %
|
||
|
||
||T1||/||T2|| : 8.2460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701577 |
|
||
| 3 6 | 1 1 | 8 | | 0.701577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035333 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025729 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025729 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
Printed all double excitations greater than 0.024078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0060 %
|
||
|
||
Double Excitation Contribution : 99.9940 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.005433 |
|
||
| 3 6 | 1 1 | 8 | | 0.005433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.704169 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.704169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
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= 0.740750
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737961 20.080946
|
||
2 0.740570 20.151931
|
||
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= 0.740570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737961 20.080945
|
||
2 0.740570 20.151930
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.870637858288433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5131 %
|
||
|
||
Double Excitation Contribution : 1.4869 %
|
||
|
||
||T1||/||T2|| : 8.1396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701517 |
|
||
| 3 6 | 1 1 | 8 | | 0.701517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
Printed all double excitations greater than 0.024388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5599 %
|
||
|
||
Double Excitation Contribution : 1.4401 %
|
||
|
||
||T1||/||T2|| : 8.2728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.701610 |
|
||
| 3 6 | 1 1 | 8 | | 0.701610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035145 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.025569 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.025569 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.035145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
Printed all double excitations greater than 0.024001
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.737961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.737960 20.080926
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.873247183022016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5131 %
|
||
|
||
Double Excitation Contribution : 1.4869 %
|
||
|
||
||T1||/||T2|| : 8.1396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701517 |
|
||
| 3 6 | 1 1 | 8 | | 0.701517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.035196 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.027453 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.027453 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.035196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
Printed all double excitations greater than 0.024388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
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= 1.575743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7093900422 19.3034849926
|
||
2 0.7433138095 20.2265976586
|
||
3 1.3858908035 37.7120071275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.901817626468528
|
||
@@ 8 2 -194.867893859165434
|
||
@@ 8 3 -194.225316865137842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0923 % / 0.3195 %
|
||
|
||
||T1||/||T2|| : 15.5509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704950 |
|
||
| 3 6 | 1 1 | 8 | | 0.704950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015941 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013225 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013225 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199588
|
||
|
||
|
||
Printed all double excitations greater than 0.012834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 0.3475 %
|
||
|
||
||T1||/||T2|| : 14.9044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705135 |
|
||
| 3 6 | 1 1 | 8 | | 0.705135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016025 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014116 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014116 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199551
|
||
|
||
|
||
Printed all double excitations greater than 0.013389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 98.9786 % / 1.0199 %
|
||
|
||
||T1||/||T2|| : 0.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.002628 |
|
||
| 3 6 | 1 1 | 8 | | 0.002628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.000760
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 1.385891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709314 19.301409
|
||
2 0.743243 20.224674
|
||
3 1.394774 37.953740
|
||
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= 1.394774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709319 19.301543
|
||
2 0.743248 20.224807
|
||
3 1.394380 37.943016
|
||
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= 1.394380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709318 19.301537
|
||
2 0.743248 20.224801
|
||
3 1.394398 37.943493
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -194.216809925814601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 0.3189 %
|
||
|
||
||T1||/||T2|| : 15.5669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704953 |
|
||
| 3 6 | 1 1 | 8 | | 0.704953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015922 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013206 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013206 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199589
|
||
|
||
|
||
Printed all double excitations greater than 0.012821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1004 % / 0.3467 %
|
||
|
||
||T1||/||T2|| : 14.9216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705139 |
|
||
| 3 6 | 1 1 | 8 | | 0.705139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.016002 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014092 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014092 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.016002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199552
|
||
|
||
|
||
Printed all double excitations greater than 0.013373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 98.9549 % / 1.0437 %
|
||
|
||
||T1||/||T2|| : 0.0038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.002619 |
|
||
| 3 6 | 1 1 | 8 | | 0.002619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.991390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.000758
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 0.743248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709107 19.295784
|
||
2 0.743050 20.219422
|
||
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= 0.743050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709107 19.295781
|
||
2 0.743050 20.219420
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.868157640786137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
|
||
|
||
||T1||/||T2|| : 15.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704963 |
|
||
| 3 6 | 1 1 | 8 | | 0.704963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0997 % / 0.3441 %
|
||
|
||
||T1||/||T2|| : 14.9765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.705150 |
|
||
| 3 6 | 1 1 | 8 | | 0.705150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015913 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.014001 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.014001 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.015913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.199556
|
||
|
||
|
||
Printed all double excitations greater than 0.013325
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.709107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.709093 19.295407
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.902114501581906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 0.3168 %
|
||
|
||
||T1||/||T2|| : 15.6170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.704963 |
|
||
| 3 6 | 1 1 | 8 | | 0.704963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.015841 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.013128 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.013128 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.015841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199591
|
||
|
||
|
||
Printed all double excitations greater than 0.012780
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
Total MP2 energy: -195.6011673259
|
||
Total CC2 energy: -195.6021541857
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2459474 | 33.90395 | 273453.848 | 99.19 |
|
||
| ^1Ag | 2 | 1.4186563 | 38.60360 | 311359.067 | 98.55 |
|
||
| ^1Ag | 3 | 1.6175032 | 44.01450 | 355000.917 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1328876 | 30.82744 | 248640.092 | 99.77 |
|
||
| ^3Ag | 2 | 1.1928153 | 32.45816 | 261792.693 | 99.71 |
|
||
| ^3Ag | 3 | 1.4932386 | 40.63309 | 327727.984 | 99.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6253014 | 17.01532 | 137237.791 | 98.02 |
|
||
| ^1B3u | 2 | 1.6620237 | 45.22597 | 364772.042 | 98.22 |
|
||
| ^1B3u | 3 | 2.0382217 | 55.46283 | 447337.960 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5934023 | 16.14730 | 130236.753 | 99.35 |
|
||
| ^3B3u | 2 | 1.6234628 | 44.17667 | 356308.893 | 99.47 |
|
||
| ^3B3u | 3 | 2.0138547 | 54.79978 | 441990.024 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6253016 | 17.01532 | 137237.845 | 98.02 |
|
||
| ^1B2u | 2 | 1.6620236 | 45.22596 | 364772.015 | 98.22 |
|
||
| ^1B2u | 3 | 2.0382221 | 55.46284 | 447338.042 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5934024 | 16.14730 | 130236.764 | 99.35 |
|
||
| ^3B2u | 2 | 1.6234631 | 44.17668 | 356308.962 | 99.47 |
|
||
| ^3B2u | 3 | 2.0138568 | 54.79983 | 441990.482 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2321883 | 33.52955 | 270434.064 | 99.11 |
|
||
| ^1B1g | 2 | 1.2459474 | 33.90395 | 273453.833 | 99.06 |
|
||
| ^1B1g | 3 | 1.9739286 | 53.71333 | 433227.255 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1928152 | 32.45815 | 261792.665 | 99.71 |
|
||
| ^3B1g | 2 | 1.2328903 | 33.54865 | 270588.133 | 99.67 |
|
||
| ^3B1g | 3 | 1.9498807 | 53.05895 | 427949.343 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7397221 | 20.12886 | 162350.226 | 98.93 |
|
||
| ^1B1u | 2 | 0.8085159 | 22.00084 | 177448.733 | 98.84 |
|
||
| ^1B1u | 3 | 1.5197110 | 41.35344 | 333538.018 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6686665 | 18.19534 | 146755.340 | 99.69 |
|
||
| ^3B1u | 2 | 0.7102431 | 19.32670 | 155880.351 | 99.66 |
|
||
| ^3B1u | 3 | 1.4527302 | 39.53080 | 318837.425 | 99.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 |
|
||
| ^1B2g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 |
|
||
| ^1B2g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 |
|
||
| ^3B2g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 |
|
||
| ^3B2g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7833277 | 21.31543 | 171920.562 | 98.42 |
|
||
| ^1B3g | 2 | 1.1441025 | 31.13261 | 251101.466 | 98.69 |
|
||
| ^1B3g | 3 | 1.6932355 | 46.07528 | 371622.225 | 97.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7709057 | 20.97741 | 169194.252 | 99.52 |
|
||
| ^3B3g | 2 | 1.0943232 | 29.77805 | 240176.175 | 99.58 |
|
||
| ^3B3g | 3 | 1.6730325 | 45.52553 | 367188.184 | 99.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7397226 | 20.12888 | 162350.340 | 98.93 |
|
||
| ^1Au | 2 | 0.7425525 | 20.20588 | 162971.445 | 98.94 |
|
||
| ^1Au | 3 | 2.3215611 | 63.17289 | 509523.752 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7102431 | 19.32670 | 155880.351 | 99.66 |
|
||
| ^3Au | 2 | 0.7445721 | 20.26084 | 163414.696 | 99.64 |
|
||
| ^3Au | 3 | 2.3215262 | 63.17194 | 509516.095 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.3562067667
|
||
2 ^1Ag -194.1834978802
|
||
3 ^1Ag -193.9846509780
|
||
1 ^3Ag -194.4692665591
|
||
2 ^3Ag -194.4093389003
|
||
3 ^3Ag -194.1089156051
|
||
1 ^1B3u -194.9768527947
|
||
2 ^1B3u -193.9401304570
|
||
3 ^1B3u -193.5639324482
|
||
1 ^3B3u -195.0087518698
|
||
2 ^3B3u -193.9786913999
|
||
3 ^3B3u -193.5882994389
|
||
1 ^1B2u -194.9768525502
|
||
2 ^1B2u -193.9401305812
|
||
3 ^1B2u -193.5639320766
|
||
1 ^3B2u -195.0087518233
|
||
2 ^3B2u -193.9786910856
|
||
3 ^3B2u -193.5882973513
|
||
1 ^1B1g -194.3699659139
|
||
2 ^1B1g -194.3562068332
|
||
3 ^1B1g -193.6282255533
|
||
1 ^3B1g -194.4093390268
|
||
2 ^3B1g -194.3692639252
|
||
3 ^3B1g -193.6522734907
|
||
1 ^1B1u -194.8624321203
|
||
2 ^1B1u -194.7936382623
|
||
3 ^1B1u -194.0824431427
|
||
1 ^3B1u -194.9334876490
|
||
2 ^3B1u -194.8919110397
|
||
3 ^3B1u -194.1494239733
|
||
1 ^1B2g -194.8188264617
|
||
2 ^1B2g -194.4580517136
|
||
3 ^1B2g -193.9089187239
|
||
1 ^3B2g -194.8312484445
|
||
2 ^3B2g -194.5078310046
|
||
3 ^3B2g -193.9291217019
|
||
1 ^1B3g -194.8188264617
|
||
2 ^1B3g -194.4580517136
|
||
3 ^1B3g -193.9089187239
|
||
1 ^3B3g -194.8312484445
|
||
2 ^3B3g -194.5078310046
|
||
3 ^3B3g -193.9291217019
|
||
1 ^1Au -194.8624315997
|
||
2 ^1Au -194.8596016393
|
||
3 ^1Au -193.2805931286
|
||
1 ^3Au -194.8919110397
|
||
2 ^3Au -194.8575820407
|
||
3 ^3Au -193.2806280184
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
Total RSTAR energy: -195.6021541857
|
||
Total CCSD energy: -195.6079524717
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2428925 | 33.82082 | 272783.367 | 98.89 |
|
||
| ^1Ag | 2 | 1.4142182 | 38.48283 | 310385.014 | 97.54 |
|
||
| ^1Ag | 3 | 1.5396323 | 41.89553 | 337910.238 | 1.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1297146 | 30.74110 | 247943.692 | 99.74 |
|
||
| ^3Ag | 2 | 1.1901258 | 32.38497 | 261202.425 | 99.65 |
|
||
| ^3Ag | 3 | 1.4876045 | 40.47978 | 326491.444 | 99.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 |
|
||
| ^1B3u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 |
|
||
| ^1B3u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 |
|
||
| ^3B3u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 |
|
||
| ^3B3u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6269447 | 17.06003 | 137598.459 | 97.73 |
|
||
| ^1B2u | 2 | 1.6537945 | 45.00204 | 362965.945 | 77.36 |
|
||
| ^1B2u | 3 | 1.6599049 | 45.16831 | 364307.019 | 25.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5950394 | 16.19185 | 130596.054 | 99.34 |
|
||
| ^3B2u | 2 | 1.6164691 | 43.98636 | 354773.954 | 98.21 |
|
||
| ^3B2u | 3 | 1.6298294 | 44.34991 | 357706.207 | 11.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2294756 | 33.45573 | 269838.711 | 98.80 |
|
||
| ^1B1g | 2 | 1.2428922 | 33.82082 | 272783.301 | 98.64 |
|
||
| ^1B1g | 3 | 1.5543999 | 42.29737 | 341151.332 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1901273 | 32.38501 | 261202.755 | 99.65 |
|
||
| ^3B1g | 2 | 1.2291509 | 33.44690 | 269767.436 | 99.58 |
|
||
| ^3B1g | 3 | 1.5652490 | 42.59259 | 343532.435 | 0.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7371449 | 20.05873 | 161784.609 | 98.58 |
|
||
| ^1B1u | 2 | 0.8048461 | 21.90098 | 176643.308 | 98.50 |
|
||
| ^1B1u | 3 | 1.5210937 | 41.39107 | 333841.484 | 96.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6657158 | 18.11505 | 146107.736 | 99.65 |
|
||
| ^3B1u | 2 | 0.7080403 | 19.26676 | 155396.875 | 99.61 |
|
||
| ^3B1u | 3 | 1.4517696 | 39.50466 | 318626.590 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 |
|
||
| ^1B2g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 |
|
||
| ^1B2g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 |
|
||
| ^3B2g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 |
|
||
| ^3B2g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7796233 | 21.21463 | 171107.545 | 97.86 |
|
||
| ^1B3g | 2 | 1.1418217 | 31.07055 | 250600.889 | 98.29 |
|
||
| ^1B3g | 3 | 1.5098686 | 41.08561 | 331377.842 | 0.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7682365 | 20.90478 | 168608.425 | 99.44 |
|
||
| ^3B3g | 2 | 1.0918522 | 29.71081 | 239633.864 | 99.48 |
|
||
| ^3B3g | 3 | 1.4832548 | 40.36142 | 325536.794 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7371450 | 20.05874 | 161784.624 | 98.58 |
|
||
| ^1Au | 2 | 0.7397110 | 20.12856 | 162347.795 | 98.62 |
|
||
| ^1Au | 3 | 1.6071650 | 43.73319 | 352731.953 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7080403 | 19.26676 | 155396.875 | 99.61 |
|
||
| ^3Au | 2 | 0.7420299 | 20.19166 | 162856.742 | 99.58 |
|
||
| ^3Au | 3 | 1.5757426 | 42.87814 | 345835.524 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.3650599881
|
||
2 ^1Ag -194.1937342786
|
||
3 ^1Ag -194.0683201278
|
||
1 ^3Ag -194.4782378762
|
||
2 ^3Ag -194.4178266449
|
||
3 ^3Ag -194.1203479816
|
||
1 ^1B3u -194.9810077572
|
||
2 ^1B3u -193.9541579259
|
||
3 ^1B3u -193.9480475409
|
||
1 ^3B3u -195.0129130632
|
||
2 ^3B3u -193.9914833839
|
||
3 ^3B3u -193.9781230576
|
||
1 ^1B2u -194.9810077573
|
||
2 ^1B2u -193.9541579259
|
||
3 ^1B2u -193.9480475409
|
||
1 ^3B2u -195.0129130633
|
||
2 ^3B2u -193.9914833841
|
||
3 ^3B2u -193.9781230574
|
||
1 ^1B1g -194.3784768303
|
||
2 ^1B1g -194.3650602915
|
||
3 ^1B1g -194.0535526152
|
||
1 ^3B1g -194.4178251418
|
||
2 ^3B1g -194.3788015813
|
||
3 ^3B1g -194.0427035145
|
||
1 ^1B1u -194.8708075484
|
||
2 ^1B1u -194.8031063339
|
||
3 ^1B1u -194.0868587346
|
||
1 ^3B1u -194.9422366368
|
||
2 ^3B1u -194.8999122071
|
||
3 ^3B1u -194.1561828954
|
||
1 ^1B2g -194.8283291254
|
||
2 ^1B2g -194.4661307969
|
||
3 ^1B2g -194.0980839159
|
||
1 ^3B2g -194.8397159542
|
||
2 ^3B2g -194.5161002408
|
||
3 ^3B2g -194.1246976870
|
||
1 ^1B3g -194.8283291254
|
||
2 ^1B3g -194.4661307969
|
||
3 ^1B3g -194.0980839159
|
||
1 ^3B3g -194.8397159542
|
||
2 ^3B3g -194.5161002408
|
||
3 ^3B3g -194.1246976870
|
||
1 ^1Au -194.8708074806
|
||
2 ^1Au -194.8682414833
|
||
3 ^1Au -194.0007874250
|
||
1 ^3Au -194.8999122071
|
||
2 ^3Au -194.8659225480
|
||
3 ^3Au -194.0322098673
|
||
|
||
|
||
Total SCF energy: -195.2803640429
|
||
Total RSTAR energy: -195.6079524717
|
||
Total CC3 energy: -195.6112076687
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.2419996 | 33.79653 | 272587.409 | 98.81 |
|
||
| ^1Ag | 2 | 1.3628318 | 37.08454 | 299106.994 | 0.00 |
|
||
| ^1Ag | 3 | 1.3880459 | 37.77065 | 304640.851 | 43.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.1300386 | 30.74991 | 248014.793 | 99.73 |
|
||
| ^3Ag | 2 | 1.1896400 | 32.37175 | 261095.791 | 99.63 |
|
||
| ^3Ag | 3 | 1.4554904 | 39.60591 | 319443.211 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 |
|
||
| ^1B3u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 |
|
||
| ^1B3u | 3 | 1.5843456 | 43.11224 | 347723.670 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 |
|
||
| ^3B3u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 |
|
||
| ^3B3u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6318599 | 17.19378 | 138677.226 | 97.46 |
|
||
| ^1B2u | 2 | 1.5297149 | 41.62566 | 335733.614 | 0.06 |
|
||
| ^1B2u | 3 | 1.5843456 | 43.11224 | 347723.669 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.6002874 | 16.33465 | 131747.855 | 99.26 |
|
||
| ^3B2u | 2 | 1.5042751 | 40.93341 | 330150.223 | 0.26 |
|
||
| ^3B2u | 3 | 1.5204381 | 41.37323 | 333697.598 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.2288094 | 33.43760 | 269692.478 | 98.73 |
|
||
| ^1B1g | 2 | 1.2419991 | 33.79651 | 272587.292 | 98.50 |
|
||
| ^1B1g | 3 | 1.3628320 | 37.08454 | 299107.041 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.1896411 | 32.37178 | 261096.037 | 99.63 |
|
||
| ^3B1g | 2 | 1.2285238 | 33.42983 | 269629.803 | 99.53 |
|
||
| ^3B1g | 3 | 1.3134666 | 35.74124 | 288272.592 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7379624 | 20.08098 | 161964.028 | 98.51 |
|
||
| ^1B1u | 2 | 0.8048556 | 21.90123 | 176645.374 | 98.42 |
|
||
| ^1B1u | 3 | 1.5276551 | 41.56961 | 335281.546 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6671293 | 18.15351 | 146417.966 | 99.64 |
|
||
| ^3B1u | 2 | 0.7090982 | 19.29554 | 155629.071 | 99.59 |
|
||
| ^3B1u | 3 | 1.4527335 | 39.53089 | 318838.143 | 79.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 |
|
||
| ^1B2g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 |
|
||
| ^1B2g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 |
|
||
| ^3B2g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 |
|
||
| ^3B2g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.7821473 | 21.28331 | 171661.493 | 97.59 |
|
||
| ^1B3g | 2 | 1.1425942 | 31.09157 | 250770.430 | 98.12 |
|
||
| ^1B3g | 3 | 1.3659969 | 37.17067 | 299801.673 | 0.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.7711748 | 20.98473 | 169253.306 | 99.38 |
|
||
| ^3B3g | 2 | 1.0926918 | 29.73366 | 239818.131 | 99.41 |
|
||
| ^3B3g | 3 | 1.3406371 | 36.48059 | 294235.820 | 0.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7379605 | 20.08093 | 161963.604 | 98.51 |
|
||
| ^1Au | 2 | 0.7405698 | 20.15193 | 162536.285 | 98.56 |
|
||
| ^1Au | 3 | 1.4180510 | 38.58713 | 311226.210 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7090932 | 19.29541 | 155627.960 | 99.59 |
|
||
| ^3Au | 2 | 0.7430500 | 20.21942 | 163080.629 | 99.56 |
|
||
| ^3Au | 3 | 1.3943977 | 37.94349 | 306034.928 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -194.3692080382
|
||
2 ^1Ag -194.2483759153
|
||
3 ^1Ag -194.2231618072
|
||
1 ^3Ag -194.4811691123
|
||
2 ^3Ag -194.4215677003
|
||
3 ^3Ag -194.1557172913
|
||
1 ^1B3u -194.9793477300
|
||
2 ^1B3u -194.0814927522
|
||
3 ^1B3u -194.0268620389
|
||
1 ^3B3u -195.0109202682
|
||
2 ^3B3u -194.1069325532
|
||
3 ^3B3u -194.0907695256
|
||
1 ^1B2u -194.9793477300
|
||
2 ^1B2u -194.0814927539
|
||
3 ^1B2u -194.0268620419
|
||
1 ^3B2u -195.0109202682
|
||
2 ^3B2u -194.1069325534
|
||
3 ^3B2u -194.0907695246
|
||
1 ^1B1g -194.3823983135
|
||
2 ^1B1g -194.3692085672
|
||
3 ^1B1g -194.2483757002
|
||
1 ^3B1g -194.4215665807
|
||
2 ^3B1g -194.3826838790
|
||
3 ^3B1g -194.2977410832
|
||
1 ^1B1u -194.8732452510
|
||
2 ^1B1u -194.8063521180
|
||
3 ^1B1u -194.0835525279
|
||
1 ^3B1u -194.9440783204
|
||
2 ^3B1u -194.9021094390
|
||
3 ^3B1u -194.1584741864
|
||
1 ^1B2g -194.8290603474
|
||
2 ^1B2g -194.4686135056
|
||
3 ^1B2g -194.2452107231
|
||
1 ^3B2g -194.8400328584
|
||
2 ^3B2g -194.5185158539
|
||
3 ^3B2g -194.2705706157
|
||
1 ^1B3g -194.8290603474
|
||
2 ^1B3g -194.4686135056
|
||
3 ^1B3g -194.2452107231
|
||
1 ^3B3g -194.8400328584
|
||
2 ^3B3g -194.5185158539
|
||
3 ^3B3g -194.2705706157
|
||
1 ^1Au -194.8732471830
|
||
2 ^1Au -194.8706378583
|
||
3 ^1Au -194.1931567030
|
||
1 ^3Au -194.9021145016
|
||
2 ^3Au -194.8681576408
|
||
3 ^3Au -194.2168099258
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1621.444 298.192
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:24 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 27 minutes 2 seconds
|
||
Total wall time used in DALTON: 4 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:24 2019
|
||
Host name : nazare073.cluster
|