16762 lines
696 KiB
Plaintext
16762 lines
696 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:14:41 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| 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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
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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|
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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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|
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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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.200
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
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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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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|
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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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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.60000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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|
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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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|
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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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||
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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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||
|
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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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* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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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
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.076852 0.000000 1.000000 0.000000
|
||
IC 20.076852 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 25172.22 MHz ( 0.839655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N 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: 0.05 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
|
||
-15.668964 -1.148624 -0.545599
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.569603
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669651 -0.879286 -0.365475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.447797
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.447797
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:14:42 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.445919244 1.26D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012698
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.523274422 1.62D-01 -7.74D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012636
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.525880705 5.24D-02 -2.61D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012901
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.526202524 8.66D-03 -3.22D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012467
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.526210842 1.90D-03 -8.32D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012523
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.526211280 2.73D-04 -4.38D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012504
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.526211288 2.25D-05 -7.83D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012505
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.526211288 1.53D-06 -5.74D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012505
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.526211288 2.02D-07 -2.42D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.526211288334 2.02D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.80799867 -1.16291370 -0.53515615 0.84291422 1.05038101
|
||
1.90248157 1.93625797 3.65384390
|
||
|
||
2 B3u -0.44421014 0.90367716 1.76018581
|
||
|
||
3 B2u -0.44421014 0.90367716 1.76018581
|
||
|
||
4 B1g 1.93625797
|
||
|
||
5 B1u -15.80749542 -0.92473317 0.16974398 0.85564932 1.26762144
|
||
2.04703635 2.95196864 4.00338088
|
||
|
||
6 B2g -0.03369299 0.99518578 2.35122027
|
||
|
||
7 B3g -0.03369299 0.99518578 2.35122027
|
||
|
||
8 Au 2.04703635
|
||
|
||
E(LUMO) : -0.03369299 au (symmetry 6)
|
||
- E(HOMO) : -0.44421014 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.41051715 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.022 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.526211288334
|
||
@ Nuclear repulsion: 15.312500000000
|
||
@ Electronic energy: -123.838711288334
|
||
|
||
@ Final gradient norm: 0.000000201719
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:14:42 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7070 0.0034 0.0051 -0.3885 0.1293 0.0983 0.0000
|
||
2 N :s -0.0003 0.6846 0.1960 -1.6808 0.5150 0.5667 0.0000
|
||
3 N :s 0.0016 -0.0692 0.0633 2.1973 -0.5270 -0.4091 -0.0000
|
||
4 N :pz -0.0013 -0.1114 0.6509 -0.2888 -0.9755 -0.4433 -0.0000
|
||
5 N :pz 0.0009 0.0157 -0.0167 0.3881 1.1380 0.3931 0.0000
|
||
6 N :dxx -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 -0.3509
|
||
7 N :dyy -0.0004 -0.0035 0.0029 -0.1039 -0.0059 0.1615 0.3509
|
||
8 N :dzz -0.0004 0.0107 -0.0214 -0.1416 0.1592 -0.3696 0.0000
|
||
|
||
Orbital 8
|
||
1 N :s 0.1940
|
||
2 N :s 2.0891
|
||
3 N :s -0.2330
|
||
4 N :pz 0.0494
|
||
5 N :pz -0.0636
|
||
6 N :dxx -0.5711
|
||
7 N :dyy -0.5711
|
||
8 N :dzz -0.4627
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6045 -1.0613 -0.0102
|
||
2 N :px 0.0633 1.1243 0.0921
|
||
3 N :dxz -0.0247 -0.0017 0.6738
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6045 -1.0613 -0.0102
|
||
2 N :py 0.0633 1.1243 0.0921
|
||
3 N :dyz -0.0247 -0.0017 0.6738
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7018
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0116 -0.0046 -0.1415 0.5515 -0.0000 -0.2863
|
||
2 N :s -0.0002 0.7639 -0.3219 -0.6735 2.1336 -0.0000 -0.8754
|
||
3 N :s 0.0002 -0.0230 -0.2527 0.5147 -3.8260 0.0000 2.2046
|
||
4 N :pz -0.0009 0.1516 0.6966 -0.9112 -0.4061 0.0000 0.0247
|
||
5 N :pz 0.0015 -0.0230 0.3542 1.4056 1.5609 -0.0000 -1.1331
|
||
6 N :dxx -0.0003 -0.0006 -0.0042 -0.0377 0.0993 -0.3563 -0.3413
|
||
7 N :dyy -0.0003 -0.0006 -0.0042 -0.0377 0.0993 0.3563 -0.3413
|
||
8 N :dzz -0.0003 -0.0046 0.0123 -0.0705 0.1440 -0.0000 0.4688
|
||
|
||
Orbital 8
|
||
1 N :s 0.1249
|
||
2 N :s 1.9004
|
||
3 N :s 0.6103
|
||
4 N :pz 0.0960
|
||
5 N :pz -0.4172
|
||
6 N :dxx -0.5789
|
||
7 N :dyy -0.5789
|
||
8 N :dzz -0.6056
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6637 -1.0428 0.1138
|
||
2 N :px 0.1291 1.3918 -0.2746
|
||
3 N :dxz 0.0088 0.0361 0.7610
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6637 -1.0428 0.1138
|
||
2 N :py 0.1291 1.3918 -0.2746
|
||
3 N :dyz 0.0088 0.0361 0.7610
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7126
|
||
|
||
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 09:14:42 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8080
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8075
|
||
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 : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1285090717148449
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1250932974027563
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1668395160063909
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1803396930183681
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1808765927636102
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1810800050669741
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1810570826341262
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1810586359994630
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1810606963665720
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1810601546533093
|
||
Iter. 10: Coupled cluster CC2 energy : -109.1810603246421039
|
||
Iter. 11: Coupled cluster CC2 energy : -109.1810602762511593
|
||
Iter. 12: Coupled cluster CC2 energy : -109.1810602745441230
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.181060274544
|
||
Final 2-norm of the CC vector function: 5.82756582D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
|
||
Total MP2 energy: -109.1285090717
|
||
|
||
Total CC2 energy: -109.1810602745
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.977
|
||
Start vector guessed from diagonal
|
||
... selected element no.576
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6022408158 16.3878062252
|
||
2 0.7254679911 19.7409882384
|
||
3 0.7609137788 20.7055171844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.578819458759227
|
||
@@ 1 2 -108.455592283422547
|
||
@@ 1 3 -108.420146495786199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.9391 %
|
||
|
||
Double Excitation Contribution : 19.0609 %
|
||
|
||
||T1||/||T2|| : 2.0607
|
||
|
||
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 | | -0.890041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.109608 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.131283 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.135917 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.208392 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.135917 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.208393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.179932
|
||
|
||
Printed all double excitations greater than 0.087318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.9293 %
|
||
|
||
Double Excitation Contribution : 74.0707 %
|
||
|
||
||T1||/||T2|| : 0.5917
|
||
|
||
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 | | 0.340643 |
|
||
| 3 3 | 1 1 | 13 | | 0.340655 |
|
||
| 5 5 | 1 1 | 15 | | -0.112505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376431 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.651450 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.101842
|
||
|
||
Printed all double excitations greater than 0.172129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.2969 %
|
||
|
||
Double Excitation Contribution : 75.7031 %
|
||
|
||
||T1||/||T2|| : 0.5665
|
||
|
||
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 | | -0.345844 |
|
||
| 3 3 | 1 1 | 13 | | 0.345846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.600776 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.600777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.098584
|
||
|
||
Printed all double excitations greater than 0.174015
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5466431928 14.8749179463
|
||
2 0.7693712465 20.9356565887
|
||
3 0.7695891991 20.9415873808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.634417081699510
|
||
@@ 1 2 -108.411689028042289
|
||
@@ 1 3 -108.411471075435585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5431 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7998 % / 3.6571 %
|
||
|
||
||T1||/||T2|| : 4.1624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.963790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.069397 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.074121 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.093834 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.069397 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.074121 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.093834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.194467
|
||
|
||
|
||
Printed all double excitations greater than 0.046720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6638 % / 60.2444 %
|
||
|
||
||T1||/||T2|| : 0.8011
|
||
|
||
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 | | 0.438806 |
|
||
| 3 3 | 1 1 | 13 | | -0.438806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.766098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.125047
|
||
|
||
|
||
Printed all double excitations greater than 0.156087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.7123 %
|
||
|
||
Double Excitation Contribution (+/-): 55.3505 % / 0.9372 %
|
||
|
||
||T1||/||T2|| : 0.8812
|
||
|
||
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 | | 0.457867 |
|
||
| 3 3 | 1 1 | 13 | | 0.457867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.737203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.132231
|
||
|
||
|
||
Printed all double excitations greater than 0.150050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4686179432 12.7517429006
|
||
2 0.8759922845 23.8369626195
|
||
3 0.9115604302 24.8048210980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.712442331326031
|
||
@@ 2 2 -108.305067990006307
|
||
@@ 2 3 -108.269499844297727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.1170 %
|
||
|
||
Double Excitation Contribution : 24.8830 %
|
||
|
||
||T1||/||T2|| : 1.7375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.853293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.141106 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.280533 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232663 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.187222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.173340
|
||
|
||
Printed all double excitations greater than 0.099766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5223 %
|
||
|
||
Double Excitation Contribution : 47.4777 %
|
||
|
||
||T1||/||T2|| : 1.0518
|
||
|
||
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 | | 0.626323 |
|
||
| 6 5 | 1 1 | 11 | | -0.360069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.435873 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.430532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.144944
|
||
|
||
Printed all double excitations greater than 0.137808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0377 %
|
||
|
||
Double Excitation Contribution : 99.9623 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.013737 |
|
||
| 4 3 | 1 1 | 10 | | -0.013732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499760 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499806 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500110 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003885
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
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 0.4072206326 11.0810370910
|
||
2 0.8424612248 22.9245360702
|
||
3 0.9115544277 24.8046577604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.773839641976394
|
||
@@ 2 2 -108.338599049736999
|
||
@@ 2 3 -108.269505846843927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4013 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4044 % / 4.1943 %
|
||
|
||
||T1||/||T2|| : 4.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.964576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.049070 |
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.073594 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068698 |
|
||
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052318 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.085627 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.083985 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106279 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.050065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.194321
|
||
|
||
|
||
Printed all double excitations greater than 0.047323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.3003 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5920 % / 23.1077 %
|
||
|
||
||T1||/||T2|| : 1.5025
|
||
|
||
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 | | -0.761730 |
|
||
| 6 5 | 1 1 | 11 | | 0.311076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.378636 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.266070 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.253202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.166494
|
||
|
||
|
||
Printed all double excitations greater than 0.110815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0291 % / 99.6757 %
|
||
|
||
||T1||/||T2|| : 0.0544
|
||
|
||
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 | | -0.037287 |
|
||
| 1 2 | 4 1 | 8 | | -0.016681 |
|
||
| 4 3 | 1 1 | 10 | | -0.033357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.526796 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.564971 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.629523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.010865
|
||
|
||
|
||
Printed all double excitations greater than 0.199705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
3 9.11637552D-01 3.07071088D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.46861767
|
||
2 0.87600565
|
||
3 0.91163755
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.070711D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4686170349 12.7517181841
|
||
2 0.8759922312 23.8369611670
|
||
3 0.9115604346 24.8048212163
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.712443239640180
|
||
@@ 3 2 -108.305068043384054
|
||
@@ 3 3 -108.269499839949930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.1171 %
|
||
|
||
Double Excitation Contribution : 24.8829 %
|
||
|
||
||T1||/||T2|| : 1.7375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.853293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.187221 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.143692 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232663 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.141107 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.280532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.173340
|
||
|
||
Printed all double excitations greater than 0.099766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.5223 %
|
||
|
||
Double Excitation Contribution : 47.4777 %
|
||
|
||
||T1||/||T2|| : 1.0518
|
||
|
||
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 | | -0.626323 |
|
||
| 7 5 | 1 1 | 11 | | 0.360069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430531 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.435872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.144945
|
||
|
||
Printed all double excitations greater than 0.137808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0377 %
|
||
|
||
Double Excitation Contribution : 99.9623 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.013729 |
|
||
| 4 2 | 1 1 | 5 | | 0.013742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.500124 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.500201 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.499935 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.499324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003885
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4072187314 11.0809853574
|
||
2 0.8424602268 22.9245089141
|
||
3 0.9115618659 24.8048601647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.773841543153210
|
||
@@ 3 2 -108.338600047704873
|
||
@@ 3 3 -108.269498408622383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4012 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4045 % / 4.1943 %
|
||
|
||
||T1||/||T2|| : 4.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.964576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.050063 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.068701 |
|
||
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.052323 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106273 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.073598 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.085626 |
|
||
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.049072 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.083991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.194321
|
||
|
||
|
||
Printed all double excitations greater than 0.047324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.3000 %
|
||
|
||
Double Excitation Contribution (+/-): 7.5900 % / 23.1100 %
|
||
|
||
||T1||/||T2|| : 1.5024
|
||
|
||
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 | | 0.761732 |
|
||
| 7 5 | 1 1 | 11 | | -0.311071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.253243 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.378638 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.266032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.166493
|
||
|
||
|
||
Printed all double excitations greater than 0.110815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3421 % / 99.0905 %
|
||
|
||
||T1||/||T2|| : 0.0755
|
||
|
||
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 | | -0.064389 |
|
||
| 1 3 | 2 1 | 7 | | -0.018682 |
|
||
| 1 3 | 4 1 | 9 | | -0.031940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.977088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.015065
|
||
|
||
|
||
Printed all double excitations greater than 0.199432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.669
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7609138582 20.7055193472
|
||
2 0.7670737875 20.8731395481
|
||
3 0.8210339570 22.3414704527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.420146416306423
|
||
@@ 4 2 -108.413986487077565
|
||
@@ 4 3 -108.360026317569279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.0805 %
|
||
|
||
Double Excitation Contribution : 85.9195 %
|
||
|
||
||T1||/||T2|| : 0.4048
|
||
|
||
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 | | 0.263288 |
|
||
| 3 2 | 1 1 | 3 | | 0.263269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.426467 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488201 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.488230 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.426496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.075048
|
||
|
||
Printed all double excitations greater than 0.185386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2494 %
|
||
|
||
Double Excitation Contribution : 86.7506 %
|
||
|
||
||T1||/||T2|| : 0.3908
|
||
|
||
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 | | -0.255347 |
|
||
| 3 2 | 1 1 | 3 | | 0.255347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461128 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.461128 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461128 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.461128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.072800
|
||
|
||
Printed all double excitations greater than 0.186280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.518920 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.457900 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.479000 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.540009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7662689772 20.8512395458
|
||
2 0.7693709155 20.9356475816
|
||
3 0.8210327581 22.3414378290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.414791297377988
|
||
@@ 4 2 -108.411689359045141
|
||
@@ 4 3 -108.360027516467838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.8922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6438 % / 61.4640 %
|
||
|
||
||T1||/||T2|| : 0.7811
|
||
|
||
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 | | -0.431881 |
|
||
| 3 2 | 1 1 | 3 | | 0.431873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.328472 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.439658 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.439665 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.328478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.123113
|
||
|
||
|
||
Printed all double excitations greater than 0.157617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.0921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6640 % / 60.2439 %
|
||
|
||
||T1||/||T2|| : 0.8011
|
||
|
||
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 | | 0.438808 |
|
||
| 3 2 | 1 1 | 3 | | 0.438807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.353152 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412944 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412945 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.125047
|
||
|
||
|
||
Printed all double excitations greater than 0.156087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0020
|
||
|
||
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 | | 0.000582 |
|
||
| 2 3 | 2 1 | 6 | | 0.001304 |
|
||
| 3 2 | 1 1 | 3 | | -0.000581 |
|
||
| 3 2 | 2 1 | 4 | | -0.001301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.559635 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.430476 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.431866 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.561236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000404
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
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 0.2977943787 8.1033972553
|
||
2 0.3546555966 9.6506697023
|
||
3 0.4971527149 13.5282135362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.883265895811633
|
||
@@ 5 2 -108.826404677907362
|
||
@@ 5 3 -108.683907559643586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1682 %
|
||
|
||
Double Excitation Contribution : 2.8318 %
|
||
|
||
||T1||/||T2|| : 5.8577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.694791 |
|
||
| 7 3 | 1 1 | 16 | | 0.694791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.038400 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.049516 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.035424 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.035424 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.049516 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.038400 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051048 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.051048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197148
|
||
|
||
Printed all double excitations greater than 0.033656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8439 %
|
||
|
||
Double Excitation Contribution : 4.1561 %
|
||
|
||
||T1||/||T2|| : 4.8022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.692916 |
|
||
| 6 2 | 1 1 | 13 | | -0.483604 |
|
||
| 7 3 | 1 1 | 16 | | -0.483604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.075744 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.073301 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.073301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195800
|
||
|
||
Printed all double excitations greater than 0.040773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9107 %
|
||
|
||
Double Excitation Contribution : 7.0893 %
|
||
|
||
||T1||/||T2|| : 3.6202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.231357 |
|
||
| 5 1 | 1 2 | 7 | | 0.849739 |
|
||
| 6 2 | 1 1 | 13 | | 0.257029 |
|
||
| 7 3 | 1 1 | 16 | | 0.257029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128215 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117824 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.192780
|
||
|
||
Printed all double excitations greater than 0.053252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
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 0.1631639045 4.4399156959
|
||
2 0.2173254302 5.9137257792
|
||
3 0.3377256526 9.1899824900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.017896369994688
|
||
@@ 5 2 -108.963734844364481
|
||
@@ 5 3 -108.843334621962356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.3985 %
|
||
|
||
||T1||/||T2|| : 12.6313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.693351 |
|
||
| 7 3 | 1 1 | 16 | | 0.693351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.018630 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016603 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018425 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016603 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018630 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 0.4815 %
|
||
|
||
||T1||/||T2|| : 12.3654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700957 |
|
||
| 7 3 | 1 1 | 16 | | 0.700957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.019320 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.020781 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016723 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.020781 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019320 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4659 % / 0.9281 %
|
||
|
||
||T1||/||T2|| : 8.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.975955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044094 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044094 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036553 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.023613
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2562800296 6.9737343509
|
||
2 0.4247927181 11.5591978612
|
||
3 0.6693680970 18.2144324661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.924780244941488
|
||
@@ 6 2 -108.756267556465261
|
||
@@ 6 3 -108.511692177517546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9243 %
|
||
|
||
Double Excitation Contribution : 6.0757 %
|
||
|
||
||T1||/||T2|| : 3.9318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.959949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130066 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.051723 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054833 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.193829
|
||
|
||
Printed all double excitations greater than 0.049298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3102 %
|
||
|
||
Double Excitation Contribution : 2.6898 %
|
||
|
||
||T1||/||T2|| : 6.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.979554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 |
|
||
| 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035051 |
|
||
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.044060 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.040669 |
|
||
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197292
|
||
|
||
Printed all double excitations greater than 0.032801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4843 %
|
||
|
||
Double Excitation Contribution : 20.5157 %
|
||
|
||
||T1||/||T2|| : 1.9683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.846505 |
|
||
| 6 1 | 1 2 | 4 | | -0.229558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.312121 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.219054 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.178308
|
||
|
||
Printed all double excitations greater than 0.090589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2182149207 5.9379300475
|
||
2 0.3773578135 10.2684284490
|
||
3 0.6513251745 17.7234595694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.962845353844514
|
||
@@ 6 2 -108.803702460998537
|
||
@@ 6 3 -108.529735100025505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5217 % / 1.1329 %
|
||
|
||
||T1||/||T2|| : 7.7096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.978618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041170 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031113 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052786 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198338
|
||
|
||
|
||
Printed all double excitations greater than 0.025726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.5964 %
|
||
|
||
||T1||/||T2|| : 11.2809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.984127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018132 |
|
||
| 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7968 % / 3.4201 %
|
||
|
||
||T1||/||T2|| : 4.7659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.943683 |
|
||
| 6 1 | 1 2 | 4 | | -0.202082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.064735 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116091 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.063813 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
|
||
Printed all double excitations greater than 0.041070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2562800296 6.9737343509
|
||
2 0.4247927181 11.5591978612
|
||
3 0.6693680970 18.2144324661
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.924780244941488
|
||
@@ 7 2 -108.756267556465261
|
||
@@ 7 3 -108.511692177517531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9243 %
|
||
|
||
Double Excitation Contribution : 6.0757 %
|
||
|
||
||T1||/||T2|| : 3.9318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.959949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.095587 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108438 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054833 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.051723 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.193829
|
||
|
||
Printed all double excitations greater than 0.049298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3102 %
|
||
|
||
Double Excitation Contribution : 2.6898 %
|
||
|
||
||T1||/||T2|| : 6.0148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.979554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.037532 |
|
||
| 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035051 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037746 |
|
||
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.044060 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.040669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197292
|
||
|
||
Printed all double excitations greater than 0.032801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4843 %
|
||
|
||
Double Excitation Contribution : 20.5157 %
|
||
|
||
||T1||/||T2|| : 1.9683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.846505 |
|
||
| 7 1 | 1 2 | 4 | | -0.229558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.124925 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.219054 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.312121 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.178308
|
||
|
||
Printed all double excitations greater than 0.090589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2182149207 5.9379300475
|
||
2 0.3773578135 10.2684284490
|
||
3 0.6513251745 17.7234595694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.962845353844514
|
||
@@ 7 2 -108.803702460998551
|
||
@@ 7 3 -108.529735100025505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5217 % / 1.1329 %
|
||
|
||
||T1||/||T2|| : 7.7096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.978618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.035825 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.035123 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041474 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052786 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031113 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198338
|
||
|
||
|
||
Printed all double excitations greater than 0.025726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1833 % / 0.5964 %
|
||
|
||
||T1||/||T2|| : 11.2809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.984127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018618 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7968 % / 3.4201 %
|
||
|
||
||T1||/||T2|| : 4.7659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.943683 |
|
||
| 7 1 | 1 2 | 4 | | -0.202082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.071357 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.063813 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116091 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.064735 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
|
||
Printed all double excitations greater than 0.041070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2649246390 7.2089661394
|
||
2 0.2977943453 8.1033963466
|
||
3 1.1112409171 30.2384035449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.916135635512262
|
||
@@ 8 2 -108.883265929202565
|
||
@@ 8 3 -108.069819357450882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8008 %
|
||
|
||
Double Excitation Contribution : 2.1992 %
|
||
|
||
||T1||/||T2|| : 6.6687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.696561 |
|
||
| 7 2 | 1 1 | 3 | | 0.696562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.042485 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.040442 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.040442 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.042485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197789
|
||
|
||
Printed all double excitations greater than 0.029659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1681 %
|
||
|
||
Double Excitation Contribution : 2.8319 %
|
||
|
||
||T1||/||T2|| : 5.8576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694792 |
|
||
| 7 2 | 1 1 | 3 | | 0.694791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.039531 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045413 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045412 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.039531 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.051049 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.051049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197148
|
||
|
||
Printed all double excitations greater than 0.033656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5445 %
|
||
|
||
Double Excitation Contribution : 14.4555 %
|
||
|
||
||T1||/||T2|| : 2.4327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.650699 |
|
||
| 7 2 | 2 1 | 4 | | 0.650673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.079374 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.079378 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.134891 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.156354 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.156348 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.134897 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.078117 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.078119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.184981
|
||
|
||
Printed all double excitations greater than 0.076041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2173242121 5.9136926341
|
||
2 0.2588492039 7.0436451398
|
||
3 1.1074667935 30.1357044171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.963736062426449
|
||
@@ 8 2 -108.922211070642319
|
||
@@ 8 3 -108.073593481067988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 0.4815 %
|
||
|
||
||T1||/||T2|| : 12.3651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700957 |
|
||
| 7 2 | 1 1 | 3 | | 0.700957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.018606 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021496 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016722 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021496 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.018606 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1988 % / 0.6775 %
|
||
|
||
||T1||/||T2|| : 10.6351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.701165 |
|
||
| 7 2 | 1 1 | 3 | | 0.701165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024290 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.024290 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025167 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8391 % / 3.1890 %
|
||
|
||
||T1||/||T2|| : 4.8811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.688183 |
|
||
| 7 2 | 2 1 | 4 | | 0.688183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.041463 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.041463 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.062578 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.073778 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.040636 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.073778 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.062578 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.040636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.195930
|
||
|
||
|
||
Printed all double excitations greater than 0.040140
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1810602745441230
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7960657391678865
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9636624742642823
|
||
Iter. 3: Coupled cluster CCSD energy : -108.9712446279402940
|
||
Iter. 4: Coupled cluster CCSD energy : -108.9848378088595240
|
||
Iter. 5: Coupled cluster CCSD energy : -108.9917537193522890
|
||
Iter. 6: Coupled cluster CCSD energy : -108.9938699365111745
|
||
Iter. 7: Coupled cluster CCSD energy : -108.9945178326207582
|
||
Iter. 8: Coupled cluster CCSD energy : -108.9947225423443484
|
||
Iter. 9: Coupled cluster CCSD energy : -108.9947209273811097
|
||
Iter. 10: Coupled cluster CCSD energy : -108.9947079819688156
|
||
Iter. 11: Coupled cluster CCSD energy : -108.9947112447597419
|
||
Iter. 12: Coupled cluster CCSD energy : -108.9947080317930102
|
||
Iter. 13: Coupled cluster CCSD energy : -108.9947052944604735
|
||
Iter. 14: Coupled cluster CCSD energy : -108.9947028175509445
|
||
Iter. 15: Coupled cluster CCSD energy : -108.9947017536062646
|
||
Iter. 16: Coupled cluster CCSD energy : -108.9947017543172905
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.994701754317
|
||
Final 2-norm of the CC vector function: 3.42841596D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
|
||
Total RSTAR energy: -109.1810602745
|
||
|
||
Total CCSD energy: -108.9947017543
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2167639917 5.8984482621
|
||
2 0.2866377752 7.7998106299
|
||
3 0.3554596363 9.6725487349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.777937762578986
|
||
@@ 1 2 -108.708063979121945
|
||
@@ 1 3 -108.639242118003608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5554 %
|
||
|
||
Double Excitation Contribution : 99.4446 %
|
||
|
||
||T1||/||T2|| : 0.0747
|
||
|
||
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 | | 0.048889 |
|
||
| 3 3 | 1 1 | 13 | | 0.048887 |
|
||
| 5 5 | 1 1 | 15 | | -0.021663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.406860 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.214155 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.406859 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.731035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.014904
|
||
|
||
Printed all double excitations greater than 0.199444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285830 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571661 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285823 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285829 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571666 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2536 %
|
||
|
||
Double Excitation Contribution : 97.7464 %
|
||
|
||
||T1||/||T2|| : 0.1518
|
||
|
||
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 | | -0.104317 |
|
||
| 3 3 | 1 1 | 13 | | 0.104317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.238316 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.238315 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.621075 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.621075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.030024
|
||
|
||
Printed all double excitations greater than 0.197734
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2164400440 5.8896331962
|
||
2 0.3946168177 10.7380698425
|
||
3 0.4040043344 10.9935171658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.778261710300868
|
||
@@ 1 2 -108.600084936602670
|
||
@@ 1 3 -108.590697419917944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0434 % / 99.8783 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
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 | | -0.019333 |
|
||
| 3 3 | 1 1 | 13 | | 0.019333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005595
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6332 % / 93.0020 %
|
||
|
||
||T1||/||T2|| : 0.2607
|
||
|
||
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 | | -0.247822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.669737 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.669737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.050457
|
||
|
||
|
||
Printed all double excitations greater than 0.193531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2305 % / 82.8524 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
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 | | 0.096307 |
|
||
| 3 3 | 1 1 | 13 | | -0.096307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.266283 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.223172 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.266283 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.223172 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.846587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.027692
|
||
|
||
|
||
Printed all double excitations greater than 0.198074
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.3258633935 8.8671940016
|
||
2 0.3705212425 10.0823958875
|
||
3 0.4212085603 11.4616679676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.668838360777684
|
||
@@ 2 2 -108.624180511822630
|
||
@@ 2 3 -108.573493193988995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6557 %
|
||
|
||
Double Excitation Contribution : 87.3443 %
|
||
|
||
||T1||/||T2|| : 0.3807
|
||
|
||
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 | | 0.071606 |
|
||
| 6 5 | 1 1 | 11 | | 0.345676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.706642 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.199322 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.539223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.071150
|
||
|
||
Printed all double excitations greater than 0.186916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0069 %
|
||
|
||
Double Excitation Contribution : 99.9931 %
|
||
|
||
||T1||/||T2|| : 0.0083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.005882 |
|
||
| 4 3 | 1 1 | 10 | | -0.005882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.479803 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479803 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7268 %
|
||
|
||
Double Excitation Contribution : 96.2732 %
|
||
|
||
||T1||/||T2|| : 0.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.188372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.362810 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821641 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.038610
|
||
|
||
Printed all double excitations greater than 0.196238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.2836056091 7.7173011940
|
||
2 0.3406973556 9.2708466425
|
||
3 0.3525463249 9.5932734974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.711096145192542
|
||
@@ 2 2 -108.654004398717561
|
||
@@ 2 3 -108.642155429463273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6485 % / 94.3502 %
|
||
|
||
||T1||/||T2|| : 0.1006
|
||
|
||
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 | | 0.093233 |
|
||
| 6 5 | 1 1 | 11 | | 0.022234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642849 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.207727 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.661326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.020013
|
||
|
||
|
||
Printed all double excitations greater than 0.198996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.2977 %
|
||
|
||
Double Excitation Contribution (+/-): 20.5054 % / 38.1969 %
|
||
|
||
||T1||/||T2|| : 0.8388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.637029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.205403 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.446690 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.474840 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.299218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.128527
|
||
|
||
|
||
Printed all double excitations greater than 0.153235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 99.8099 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.022137 |
|
||
| 4 3 | 1 1 | 10 | | -0.022134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489590 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.489593 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.489589 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.489593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.006261
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.3258633935 8.8671939995
|
||
2 0.3705212427 10.0823958921
|
||
3 0.4212085604 11.4616679690
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.668838360855332
|
||
@@ 3 2 -108.624180511651247
|
||
@@ 3 3 -108.573493193938134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6557 %
|
||
|
||
Double Excitation Contribution : 87.3443 %
|
||
|
||
||T1||/||T2|| : 0.3807
|
||
|
||
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 | | 0.071606 |
|
||
| 7 5 | 1 1 | 11 | | 0.345676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.199322 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.706642 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.539223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.071150
|
||
|
||
Printed all double excitations greater than 0.186916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0069 %
|
||
|
||
Double Excitation Contribution : 99.9931 %
|
||
|
||
||T1||/||T2|| : 0.0083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.005882 |
|
||
| 4 2 | 1 1 | 5 | | 0.005882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.479803 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.479803 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.479803 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.479803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7268 %
|
||
|
||
Double Excitation Contribution : 96.2732 %
|
||
|
||
||T1||/||T2|| : 0.1968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.188372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.362810 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.289370 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.821641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.038610
|
||
|
||
Printed all double excitations greater than 0.196238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.2836056140 7.7173013272
|
||
2 0.3406973923 9.2708476423
|
||
3 0.3525463928 9.5932753475
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.711096140297258
|
||
@@ 3 2 -108.654004361978764
|
||
@@ 3 3 -108.642155361474778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0013 %
|
||
|
||
Double Excitation Contribution (+/-): 4.6485 % / 94.3502 %
|
||
|
||
||T1||/||T2|| : 0.1006
|
||
|
||
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 | | -0.093233 |
|
||
| 7 5 | 1 1 | 11 | | -0.022234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.642849 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.207727 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.661326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
Printed all single excitations greater than 0.020013
|
||
|
||
|
||
Printed all double excitations greater than 0.198996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.2977 %
|
||
|
||
Double Excitation Contribution (+/-): 20.5054 % / 38.1969 %
|
||
|
||
||T1||/||T2|| : 0.8388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.637028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.474840 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.205403 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.446691 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.299218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.128527
|
||
|
||
|
||
Printed all double excitations greater than 0.153235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0921 % / 99.8099 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.022135 |
|
||
| 4 2 | 1 1 | 5 | | 0.022140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.489588 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.489593 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.489588 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.489596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.006261
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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
|
||
1 3.62447262D-01 3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 3.62447262D-01-3.20496361D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.36244726
|
||
2 0.36244726
|
||
3 0.39666919
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 3.204964D-04
|
||
2 -3.204964D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2866378632 7.7998130246
|
||
2 0.3554582427 9.6725108130
|
||
3 0.3626266700 9.8675736433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.708063891118641
|
||
@@ 4 2 -108.639243511605201
|
||
@@ 4 3 -108.632075084276323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.496163 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496190 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.496165 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.496186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2319 %
|
||
|
||
Double Excitation Contribution : 98.7681 %
|
||
|
||
||T1||/||T2|| : 0.1117
|
||
|
||
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 | | 0.077127 |
|
||
| 3 2 | 1 1 | 3 | | 0.077127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.225207 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461386 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.456952 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.456950 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.022198
|
||
|
||
Printed all double excitations greater than 0.198764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0191 %
|
||
|
||
Double Excitation Contribution : 99.9809 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
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 | | -0.009510 |
|
||
| 3 2 | 1 1 | 3 | | -0.009511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488429 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.502708 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.502707 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.002763
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2164400600 5.8896336308
|
||
2 0.2777730024 7.5585878915
|
||
3 0.3822038801 10.4002966270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.778261694327554
|
||
@@ 4 2 -108.716928751916569
|
||
@@ 4 3 -108.612497874251673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0434 % / 99.8783 %
|
||
|
||
||T1||/||T2|| : 0.0280
|
||
|
||
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 | | -0.019332 |
|
||
| 3 2 | 1 1 | 3 | | -0.019332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491165 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.490761 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.490761 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.005594
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1004 % / 99.6460 %
|
||
|
||
||T1||/||T2|| : 0.0504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.035461 |
|
||
| 3 2 | 1 1 | 3 | | -0.035461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.489875 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491375 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.491376 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.010072
|
||
|
||
|
||
Printed all double excitations greater than 0.199746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6058 %
|
||
|
||
Double Excitation Contribution (+/-): 10.8404 % / 86.5539 %
|
||
|
||
||T1||/||T2|| : 0.1636
|
||
|
||
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 | | -0.111830 |
|
||
| 3 2 | 1 1 | 3 | | 0.111831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.292196 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.408600 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.222521 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.413772 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413775 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.222523 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.408592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.032285
|
||
|
||
|
||
Printed all double excitations greater than 0.197377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.2003219569 5.4510377347
|
||
2 0.2838850560 7.7249053305
|
||
3 0.6089803500 16.5711982801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.794379797424412
|
||
@@ 5 2 -108.710816698309671
|
||
@@ 5 3 -108.385721404321188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2652 %
|
||
|
||
Double Excitation Contribution : 4.7348 %
|
||
|
||
||T1||/||T2|| : 4.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.687011 |
|
||
| 7 3 | 1 1 | 16 | | 0.687011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.095377 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.095377 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.067185 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.067185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2517 %
|
||
|
||
Double Excitation Contribution : 4.7483 %
|
||
|
||
||T1||/||T2|| : 4.4789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.734619 |
|
||
| 6 2 | 1 1 | 13 | | -0.448334 |
|
||
| 7 3 | 1 1 | 16 | | -0.448334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082920 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.047273 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.055359 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.055359 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.047273 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.047886 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.195194
|
||
|
||
Printed all double excitations greater than 0.043581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5841 %
|
||
|
||
Double Excitation Contribution : 14.4159 %
|
||
|
||
||T1||/||T2|| : 2.4366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.408512 |
|
||
| 5 1 | 1 2 | 7 | | 0.577325 |
|
||
| 6 2 | 1 1 | 13 | | 0.390458 |
|
||
| 7 3 | 1 1 | 16 | | 0.390458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.163893 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.127264 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.127264 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.165866 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.165866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.185023
|
||
|
||
Printed all double excitations greater than 0.075937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.0125317661 0.3410067021
|
||
2 0.1071818350 2.9165660932
|
||
3 0.2607454710 7.0952451927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.982169988220733
|
||
@@ 5 2 -108.887519919291165
|
||
@@ 5 3 -108.733956283307009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.3410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 0.3414 %
|
||
|
||
||T1||/||T2|| : 14.5550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.693212 |
|
||
| 7 3 | 1 1 | 16 | | 0.693212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004987 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.005495 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002964 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002964 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004987 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005495 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006382 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006382 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010177 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004195 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010177 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004195 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004633 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002800 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003747 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005877 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004566 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002957 |
|
||
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003762 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005677 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004879 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003854 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003910 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003194 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.003837 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.002957 |
|
||
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003762 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008615 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004879 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003512 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005677 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006094 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004633 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002800 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003747 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005877 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004566 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010639 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.003837 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003690 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006094 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005980 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005980 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003854 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003910 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003194 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007803 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003452 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004170 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004170 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007019 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011322 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011322 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003695 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002933 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003244 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005972 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003327 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009052 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006433 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004457 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003679 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012151 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012256 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004678 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012151 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003123 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007852 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004403 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007803 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011322 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003452 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004170 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007019 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011322 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003695 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002933 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004170 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003244 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005972 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003327 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009052 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004457 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006433 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012151 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012256 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003679 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012151 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007852 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004678 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003123 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004403 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008615 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003512 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003690 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.002742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0687 % / 0.5104 %
|
||
|
||
||T1||/||T2|| : 13.1027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701172 |
|
||
| 7 3 | 1 1 | 16 | | 0.701172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024091 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 10.5279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.974857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.031312 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.031312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.1895191906 5.1570795118
|
||
2 0.3246026970 8.8328887032
|
||
3 0.5599340229 15.2365798302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.805182563674194
|
||
@@ 6 2 -108.670099057335435
|
||
@@ 6 3 -108.434767731386586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4933 %
|
||
|
||
Double Excitation Contribution : 5.5067 %
|
||
|
||
||T1||/||T2|| : 4.1424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.966364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123724 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.051209 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.066051 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194415
|
||
|
||
Printed all double excitations greater than 0.046933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0899 %
|
||
|
||
Double Excitation Contribution : 3.9101 %
|
||
|
||
||T1||/||T2|| : 4.9573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.972447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 |
|
||
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040970 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.056832 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.057592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196051
|
||
|
||
Printed all double excitations greater than 0.039548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3212 %
|
||
|
||
Double Excitation Contribution : 48.6788 %
|
||
|
||
||T1||/||T2|| : 1.0268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.693742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.521907 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190031 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.344294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.143278
|
||
|
||
Printed all double excitations greater than 0.139540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.1405366186 3.8241959247
|
||
2 0.2716017890 7.3906606337
|
||
3 0.5809699112 15.8089954691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.854165135703425
|
||
@@ 6 2 -108.723099965275054
|
||
@@ 6 3 -108.413731843078793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.7643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.027928 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029510 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.038877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0837 % / 0.7774 %
|
||
|
||
||T1||/||T2|| : 10.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.982533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022906 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.021887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 15.2049 %
|
||
|
||
||T1||/||T2|| : 2.3388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.904895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.133106 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.129422 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.092753 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.290956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.183895
|
||
|
||
|
||
Printed all double excitations greater than 0.078629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.1895191906 5.1570795118
|
||
2 0.3246026970 8.8328887032
|
||
3 0.5599340229 15.2365798302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.805182563674194
|
||
@@ 7 2 -108.670099057335435
|
||
@@ 7 3 -108.434767731386586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4933 %
|
||
|
||
Double Excitation Contribution : 5.5067 %
|
||
|
||
||T1||/||T2|| : 4.1424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.966364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073903 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.066051 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.051209 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123724 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.194415
|
||
|
||
Printed all double excitations greater than 0.046933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0899 %
|
||
|
||
Double Excitation Contribution : 3.9101 %
|
||
|
||
||T1||/||T2|| : 4.9573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.972447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.047352 |
|
||
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040970 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.056832 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.057592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196051
|
||
|
||
Printed all double excitations greater than 0.039548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3212 %
|
||
|
||
Double Excitation Contribution : 48.6788 %
|
||
|
||
||T1||/||T2|| : 1.0268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.693742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190031 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.521907 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.344294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.143278
|
||
|
||
Printed all double excitations greater than 0.139540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.1405366186 3.8241959247
|
||
2 0.2716017890 7.3906606337
|
||
3 0.5809699112 15.8089954691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.854165135703425
|
||
@@ 7 2 -108.723099965275054
|
||
@@ 7 3 -108.413731843078793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1187 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.7643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022368 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.038877 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029510 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.027928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0837 % / 0.7774 %
|
||
|
||
||T1||/||T2|| : 10.7299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.982533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.023385 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022906 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.021887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 15.2049 %
|
||
|
||
||T1||/||T2|| : 2.3388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.904895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.129422 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.133106 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.092753 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.290956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.183895
|
||
|
||
|
||
Printed all double excitations greater than 0.078629
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.1772135522 4.8222260558
|
||
2 0.2003223183 5.4510475701
|
||
3 0.8888218371 24.1860725034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.817488202128160
|
||
@@ 8 2 -108.794379435980261
|
||
@@ 8 3 -108.105879917223277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9260 %
|
||
|
||
Double Excitation Contribution : 3.0740 %
|
||
|
||
||T1||/||T2|| : 5.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.692877 |
|
||
| 7 2 | 1 1 | 3 | | 0.692877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046291 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.042087 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.042087 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.046291 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.038447 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.038447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196902
|
||
|
||
Printed all double excitations greater than 0.035066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2651 %
|
||
|
||
Double Excitation Contribution : 4.7349 %
|
||
|
||
||T1||/||T2|| : 4.4855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.687011 |
|
||
| 7 2 | 1 1 | 3 | | 0.687011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.049008 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.052894 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.052894 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049008 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.067181 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.067181 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.049038 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.049038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195208
|
||
|
||
Printed all double excitations greater than 0.043520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5320 %
|
||
|
||
Double Excitation Contribution : 99.4680 %
|
||
|
||
||T1||/||T2|| : 0.0731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 8 1 | 1 2 | 2 | | 0.067103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.646993 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.647049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9175
|
||
|
||
Printed all single excitations greater than 0.014587
|
||
|
||
Printed all double excitations greater than 0.199467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.1071813489 2.9165528657
|
||
2 0.1488116027 4.0493696970
|
||
3 0.7146572245 19.4468123145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.887520405392905
|
||
@@ 8 2 -108.845890151578772
|
||
@@ 8 3 -108.280044529810112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0687 % / 0.5105 %
|
||
|
||
||T1||/||T2|| : 13.1025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701172 |
|
||
| 7 2 | 1 1 | 3 | | 0.701172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017139 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0816 % / 0.9076 %
|
||
|
||
||T1||/||T2|| : 10.0046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700441 |
|
||
| 7 2 | 1 1 | 3 | | 0.700441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021984 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021984 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.032713 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.032713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 97.8499 %
|
||
|
||
||T1||/||T2|| : 0.1246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.035163 |
|
||
| 8 1 | 1 2 | 2 | | -0.115966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.683058 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.683058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.024727
|
||
|
||
|
||
Printed all double excitations greater than 0.198466
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.9947017543172905
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0649595586279474
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0389624417060332
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0411793272113385
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0435503771663548
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0447003400615813
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0458446850061023
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0462575272389500
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0463117117389800
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0463126067594715
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0463119383278467
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0463132073461594
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0463129729650120
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0463133237752515
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0463135605634193
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0463137008830756
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0463137971426164
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0463138029657841
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.046313802966
|
||
Final 2-norm of the CC vector function: 2.36233008D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
|
||
Total RSTAR energy: -108.9947017543
|
||
|
||
Total CC3 energy: -109.0463138030
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1706150180 4.6426708073
|
||
2 0.2517532840 6.8505553372
|
||
3 0.3044944248 8.2857147831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.875698784946550
|
||
@@ 1 2 -108.794560518959372
|
||
@@ 1 3 -108.741819378163825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4114 %
|
||
|
||
Double Excitation Contribution : 99.5886 %
|
||
|
||
||T1||/||T2|| : 0.0643
|
||
|
||
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 | | 0.043477 |
|
||
| 3 3 | 1 1 | 13 | | 0.043477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410231 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230518 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410231 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.012828
|
||
|
||
Printed all double excitations greater than 0.199588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285629 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571252 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285629 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285627 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571252 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7168 %
|
||
|
||
Double Excitation Contribution : 99.2832 %
|
||
|
||
||T1||/||T2|| : 0.0850
|
||
|
||
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 | | -0.058292 |
|
||
| 3 3 | 1 1 | 13 | | 0.058292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.509784 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.509783 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.369149 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.369149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8939
|
||
|
||
Printed all single excitations greater than 0.016933
|
||
|
||
Printed all double excitations greater than 0.199282
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172094 4.682903
|
||
2 0.253063 6.886191
|
||
3 0.306335 8.335795
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.306335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172041 4.681466
|
||
2 0.253016 6.884919
|
||
3 0.306272 8.334076
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.740042140501089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4165 %
|
||
|
||
Double Excitation Contribution : 99.5835 %
|
||
|
||
||T1||/||T2|| : 0.0647
|
||
|
||
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 | | 0.043749 |
|
||
| 3 3 | 1 1 | 13 | | 0.043749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410303 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230478 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410303 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.708974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.012907
|
||
|
||
Printed all double excitations greater than 0.199583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285636 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571260 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285636 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285632 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571255 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7467 %
|
||
|
||
Double Excitation Contribution : 99.2533 %
|
||
|
||
||T1||/||T2|| : 0.0867
|
||
|
||
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 | | -0.059531 |
|
||
| 3 3 | 1 1 | 13 | | 0.059531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.513564 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.513564 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.363837 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.363837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8941
|
||
|
||
Printed all single excitations greater than 0.017282
|
||
|
||
Printed all double excitations greater than 0.199252
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173528 4.721931
|
||
2 0.254338 6.920882
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173491 4.720937
|
||
2 0.254305 6.920001
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.792008438916966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4215 %
|
||
|
||
Double Excitation Contribution : 99.5785 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044014 |
|
||
| 3 3 | 1 1 | 13 | | 0.044014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410392 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230433 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410392 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.012985
|
||
|
||
Printed all double excitations greater than 0.199578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285642 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571269 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285642 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285637 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571262 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175647 4.779611
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175579 4.777739
|
||
|
||
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.870735118973144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4287 %
|
||
|
||
Double Excitation Contribution : 99.5713 %
|
||
|
||
||T1||/||T2|| : 0.0656
|
||
|
||
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 | | 0.044384 |
|
||
| 3 3 | 1 1 | 13 | | 0.044384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410536 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.230350 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410536 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.709138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.013095
|
||
|
||
Printed all double excitations greater than 0.199571
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1723942573 4.6910863704
|
||
2 0.3241901607 8.8216630189
|
||
3 0.3463928516 9.4258289733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.873919545685951
|
||
@@ 1 2 -108.722123642303416
|
||
@@ 1 3 -108.699920951335613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0446 % / 99.8679 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | -0.020637 |
|
||
| 3 3 | 1 1 | 13 | | 0.020637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005917
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8894 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1416 % / 93.9690 %
|
||
|
||
||T1||/||T2|| : 0.2267
|
||
|
||
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 | | -0.216564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673566 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.044224
|
||
|
||
|
||
Printed all double excitations greater than 0.195049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 15.8729 % / 83.3227 %
|
||
|
||
||T1||/||T2|| : 0.0900
|
||
|
||
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 | | 0.061755 |
|
||
| 3 3 | 1 1 | 13 | | -0.061755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274026 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221976 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274026 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221976 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.017937
|
||
|
||
|
||
Printed all double excitations greater than 0.199194
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174075 4.736831
|
||
2 0.326272 8.878313
|
||
3 0.348606 9.486051
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174012 4.735098
|
||
2 0.326196 8.876246
|
||
3 0.348522 9.483758
|
||
|
||
Converged root to diff. 0.000084 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.697792113995163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8681 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | -0.020620 |
|
||
| 3 3 | 1 1 | 13 | | 0.020620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005913
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8753 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0763 % / 94.0484 %
|
||
|
||
||T1||/||T2|| : 0.2264
|
||
|
||
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 | | -0.216211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673957 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.044160
|
||
|
||
|
||
Printed all double excitations greater than 0.195064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8341 %
|
||
|
||
Double Excitation Contribution (+/-): 15.8429 % / 83.3230 %
|
||
|
||
||T1||/||T2|| : 0.0917
|
||
|
||
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 | | 0.062929 |
|
||
| 3 3 | 1 1 | 13 | | -0.062929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.273707 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.221935 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.273707 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.221935 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.847841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.018266
|
||
|
||
|
||
Printed all double excitations greater than 0.199164
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174648 4.752409
|
||
2 0.326983 8.897649
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.326983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174626 4.751803
|
||
2 0.326956 8.896927
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.719357723770500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8682 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | -0.020611 |
|
||
| 3 3 | 1 1 | 13 | | 0.020611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005911
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8823 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0695 % / 94.0482 %
|
||
|
||
||T1||/||T2|| : 0.2266
|
||
|
||
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 | | -0.216369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.673954 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.673954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.044192
|
||
|
||
|
||
Printed all double excitations greater than 0.195057
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178689 4.862367
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178585 4.859551
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178588 4.859623
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.867725927937812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0442 % / 99.8689 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
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 | | -0.020553 |
|
||
| 3 3 | 1 1 | 13 | | 0.020553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.005896
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2601370927 7.0786903767
|
||
2 0.3119629291 8.4889431235
|
||
3 0.3590372978 9.7699018563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.786176710268066
|
||
@@ 2 2 -108.734350873849252
|
||
@@ 2 3 -108.687276505158778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5776 %
|
||
|
||
Double Excitation Contribution : 93.4224 %
|
||
|
||
||T1||/||T2|| : 0.2653
|
||
|
||
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 | | 0.060617 |
|
||
| 6 5 | 1 1 | 11 | | 0.246696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723595 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.232256 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.562092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.051294
|
||
|
||
Printed all double excitations greater than 0.193311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0079 %
|
||
|
||
Double Excitation Contribution : 99.9921 %
|
||
|
||
||T1||/||T2|| : 0.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.006288 |
|
||
| 4 3 | 1 1 | 10 | | -0.006288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490564 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490564 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7754 %
|
||
|
||
Double Excitation Contribution : 99.2246 %
|
||
|
||
||T1||/||T2|| : 0.0884
|
||
|
||
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 | | -0.026280 |
|
||
| 6 5 | 1 1 | 11 | | -0.082204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.427242 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831155 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.227939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.017611
|
||
|
||
Printed all double excitations greater than 0.199223
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262781 7.150634
|
||
2 0.314461 8.556926
|
||
3 0.361628 9.840391
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262675 7.147761
|
||
2 0.314360 8.554169
|
||
3 0.361523 9.837550
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262680 7.147888
|
||
2 0.314364 8.554281
|
||
3 0.361528 9.837664
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.684786286379222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7424 %
|
||
|
||
Double Excitation Contribution : 93.2576 %
|
||
|
||
||T1||/||T2|| : 0.2689
|
||
|
||
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 | | 0.061094 |
|
||
| 6 5 | 1 1 | 11 | | 0.249871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.723264 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.231484 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.051932
|
||
|
||
Printed all double excitations greater than 0.193140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution : 99.9922 %
|
||
|
||
||T1||/||T2|| : 0.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.006261 |
|
||
| 4 3 | 1 1 | 10 | | -0.006261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490338 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490338 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8149 %
|
||
|
||
Double Excitation Contribution : 99.1851 %
|
||
|
||
||T1||/||T2|| : 0.0906
|
||
|
||
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 | | -0.026353 |
|
||
| 6 5 | 1 1 | 11 | | -0.084512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.425489 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.831298 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.229291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.018054
|
||
|
||
Printed all double excitations greater than 0.199183
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264582 7.199643
|
||
2 0.316170 8.603414
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264512 7.197737
|
||
2 0.316102 8.601563
|
||
|
||
Converged root to diff. 0.000068 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.730212159091195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8613 %
|
||
|
||
Double Excitation Contribution : 93.1387 %
|
||
|
||
||T1||/||T2|| : 0.2714
|
||
|
||
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 | | 0.061435 |
|
||
| 6 5 | 1 1 | 11 | | 0.252138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722990 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230962 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.052388
|
||
|
||
Printed all double excitations greater than 0.193017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution : 99.9922 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.006256 |
|
||
| 4 3 | 1 1 | 10 | | -0.006256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.490176 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.490176 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.490176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266503 7.251902
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266429 7.249899
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.779884891763388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9847 %
|
||
|
||
Double Excitation Contribution : 93.0153 %
|
||
|
||
||T1||/||T2|| : 0.2740
|
||
|
||
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 | | 0.061789 |
|
||
| 6 5 | 1 1 | 11 | | 0.254468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.722753 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.230404 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.052857
|
||
|
||
Printed all double excitations greater than 0.192889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2163349511 5.8867734720
|
||
2 0.2746799283 7.4744210646
|
||
3 0.2965071341 8.0683695466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.829978851881961
|
||
@@ 2 2 -108.771633874634688
|
||
@@ 2 3 -108.749806668881448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2947 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3359 % / 95.3694 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
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 | | 0.083849 |
|
||
| 6 5 | 1 1 | 11 | | -0.072196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210727 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652439 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.022757
|
||
|
||
|
||
Printed all double excitations greater than 0.198701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0083 %
|
||
|
||
Double Excitation Contribution (+/-): 32.5232 % / 52.4686 %
|
||
|
||
||T1||/||T2|| : 0.4202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.383180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215525 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.563721 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.580605 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.077481
|
||
|
||
|
||
Printed all double excitations greater than 0.184382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0940 % / 99.8284 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.019698 |
|
||
| 4 3 | 1 1 | 10 | | -0.019698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493408 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493408 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.005571
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218619 5.948932
|
||
2 0.277350 7.547087
|
||
3 0.298791 8.130507
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218528 5.946445
|
||
2 0.277249 7.544320
|
||
3 0.298700 8.128039
|
||
|
||
Converged root to diff. 0.000091 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.747613867844862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2408 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3570 % / 95.4022 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | 0.084301 |
|
||
| 6 5 | 1 1 | 11 | | -0.067811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210480 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652605 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.022278
|
||
|
||
|
||
Printed all double excitations greater than 0.198755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3284 % / 52.2640 %
|
||
|
||
||T1||/||T2|| : 0.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.388264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215716 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.562049 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.579404 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.078505
|
||
|
||
|
||
Printed all double excitations greater than 0.183948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0939 % / 99.8282 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.019733 |
|
||
| 4 3 | 1 1 | 10 | | -0.019733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493367 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493367 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.005581
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219377 5.969559
|
||
2 0.278235 7.571156
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219338 5.968496
|
||
2 0.278197 7.570113
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.768117277609832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3641 % / 95.4117 %
|
||
|
||
||T1||/||T2|| : 0.1113
|
||
|
||
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 | | 0.084494 |
|
||
| 6 5 | 1 1 | 11 | | -0.066325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210440 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652643 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.022128
|
||
|
||
|
||
Printed all double excitations greater than 0.198772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5523 %
|
||
|
||
Double Excitation Contribution (+/-): 32.2592 % / 52.1884 %
|
||
|
||
||T1||/||T2|| : 0.4291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.390088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215831 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.561453 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.578924 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.345929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.078873
|
||
|
||
|
||
Printed all double excitations greater than 0.183791
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221579 6.029484
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221496 6.027207
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.824818025720546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1788 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3785 % / 95.4427 %
|
||
|
||
||T1||/||T2|| : 0.1092
|
||
|
||
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 | | 0.084940 |
|
||
| 6 5 | 1 1 | 11 | | -0.062211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.210235 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.652801 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.664093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.021715
|
||
|
||
|
||
Printed all double excitations greater than 0.198818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2601370927 7.0786903766
|
||
2 0.3119629291 8.4889431234
|
||
3 0.3590372978 9.7699018563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.786176710269856
|
||
@@ 3 2 -108.734350873851525
|
||
@@ 3 3 -108.687276505161122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5776 %
|
||
|
||
Double Excitation Contribution : 93.4224 %
|
||
|
||
||T1||/||T2|| : 0.2653
|
||
|
||
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 | | 0.060617 |
|
||
| 7 5 | 1 1 | 11 | | 0.246696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.232256 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723595 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.562092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.051294
|
||
|
||
Printed all double excitations greater than 0.193311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0079 %
|
||
|
||
Double Excitation Contribution : 99.9921 %
|
||
|
||
||T1||/||T2|| : 0.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.006288 |
|
||
| 4 2 | 1 1 | 5 | | 0.006288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490564 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490564 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490564 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7754 %
|
||
|
||
Double Excitation Contribution : 99.2246 %
|
||
|
||
||T1||/||T2|| : 0.0884
|
||
|
||
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 | | 0.026280 |
|
||
| 7 5 | 1 1 | 11 | | 0.082204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.427242 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.227939 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.017611
|
||
|
||
Printed all double excitations greater than 0.199223
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262781 7.150634
|
||
2 0.314461 8.556926
|
||
3 0.361628 9.840391
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262675 7.147761
|
||
2 0.314360 8.554169
|
||
3 0.361523 9.837550
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262680 7.147888
|
||
2 0.314364 8.554281
|
||
3 0.361528 9.837664
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.684786286379179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7424 %
|
||
|
||
Double Excitation Contribution : 93.2576 %
|
||
|
||
||T1||/||T2|| : 0.2689
|
||
|
||
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 | | 0.061094 |
|
||
| 7 5 | 1 1 | 11 | | 0.249871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.231484 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.723264 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.051932
|
||
|
||
Printed all double excitations greater than 0.193140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution : 99.9922 %
|
||
|
||
||T1||/||T2|| : 0.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.006261 |
|
||
| 4 2 | 1 1 | 5 | | 0.006261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490338 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490338 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490338 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8149 %
|
||
|
||
Double Excitation Contribution : 99.1851 %
|
||
|
||
||T1||/||T2|| : 0.0906
|
||
|
||
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 | | 0.026353 |
|
||
| 7 5 | 1 1 | 11 | | 0.084512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.425489 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.229291 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.831298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.018054
|
||
|
||
Printed all double excitations greater than 0.199183
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264582 7.199643
|
||
2 0.316170 8.603414
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264512 7.197737
|
||
2 0.316102 8.601563
|
||
|
||
Converged root to diff. 0.000068 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.730212159091181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8613 %
|
||
|
||
Double Excitation Contribution : 93.1387 %
|
||
|
||
||T1||/||T2|| : 0.2714
|
||
|
||
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 | | 0.061435 |
|
||
| 7 5 | 1 1 | 11 | | 0.252138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230962 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722990 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.052388
|
||
|
||
Printed all double excitations greater than 0.193017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0078 %
|
||
|
||
Double Excitation Contribution : 99.9922 %
|
||
|
||
||T1||/||T2|| : 0.0088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.006256 |
|
||
| 4 2 | 1 1 | 5 | | 0.006256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.490176 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.490176 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.490176 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.490176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266503 7.251902
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.266503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266429 7.249899
|
||
|
||
Converged root to diff. 0.000074 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.779884891763373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9847 %
|
||
|
||
Double Excitation Contribution : 93.0153 %
|
||
|
||
||T1||/||T2|| : 0.2740
|
||
|
||
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 | | 0.061789 |
|
||
| 7 5 | 1 1 | 11 | | 0.254468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.230404 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.722753 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.560629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.052857
|
||
|
||
Printed all double excitations greater than 0.192889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2163349482 5.8867733946
|
||
2 0.2746799253 7.4744209811
|
||
3 0.2965071310 8.0683694631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.829978854725937
|
||
@@ 3 2 -108.771633877701134
|
||
@@ 3 3 -108.749806671947894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2947 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3359 % / 95.3694 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
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 | | -0.083849 |
|
||
| 7 5 | 1 1 | 11 | | 0.072196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210727 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652439 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.022757
|
||
|
||
|
||
Printed all double excitations greater than 0.198701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0083 %
|
||
|
||
Double Excitation Contribution (+/-): 32.5232 % / 52.4686 %
|
||
|
||
||T1||/||T2|| : 0.4202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.383180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.580605 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215525 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.563721 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.077481
|
||
|
||
|
||
Printed all double excitations greater than 0.184382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0940 % / 99.8284 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.019698 |
|
||
| 4 2 | 1 1 | 5 | | 0.019698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493408 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493409 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493408 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.005571
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.296507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218619 5.948932
|
||
2 0.277350 7.547087
|
||
3 0.298791 8.130507
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218528 5.946445
|
||
2 0.277249 7.544320
|
||
3 0.298700 8.128039
|
||
|
||
Converged root to diff. 0.000091 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.747613867846866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2408 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3570 % / 95.4022 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | -0.084301 |
|
||
| 7 5 | 1 1 | 11 | | 0.067811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210480 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652605 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.022278
|
||
|
||
|
||
Printed all double excitations greater than 0.198755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4076 %
|
||
|
||
Double Excitation Contribution (+/-): 32.3284 % / 52.2640 %
|
||
|
||
||T1||/||T2|| : 0.4268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.388264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.579404 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215716 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.562049 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.346247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.078505
|
||
|
||
|
||
Printed all double excitations greater than 0.183948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0939 % / 99.8282 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.019733 |
|
||
| 4 2 | 1 1 | 5 | | 0.019733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493367 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.493367 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.493367 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.493367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.005581
|
||
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.277249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219377 5.969559
|
||
2 0.278235 7.571156
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219338 5.968496
|
||
2 0.278197 7.570113
|
||
|
||
Converged root to diff. 0.000038 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.768117277608852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3641 % / 95.4117 %
|
||
|
||
||T1||/||T2|| : 0.1113
|
||
|
||
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 | | -0.084494 |
|
||
| 7 5 | 1 1 | 11 | | 0.066325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210440 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652643 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.022128
|
||
|
||
|
||
Printed all double excitations greater than 0.198772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5523 %
|
||
|
||
Double Excitation Contribution (+/-): 32.2592 % / 52.1884 %
|
||
|
||
||T1||/||T2|| : 0.4291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.390088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.578924 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.215831 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.561453 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.345929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.078873
|
||
|
||
|
||
Printed all double excitations greater than 0.183791
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221579 6.029484
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221496 6.027207
|
||
|
||
Converged root to diff. 0.000084 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.824818025720433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1788 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3785 % / 95.4427 %
|
||
|
||
||T1||/||T2|| : 0.1092
|
||
|
||
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 | | -0.084940 |
|
||
| 7 5 | 1 1 | 11 | | 0.062211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.210235 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.652801 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.664093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.021715
|
||
|
||
|
||
Printed all double excitations greater than 0.198818
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2515651843 6.8454368829
|
||
2 0.3042272862 8.2784455727
|
||
3 0.3178287520 8.6485602841
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.794748618698662
|
||
@@ 4 2 -108.742086516739747
|
||
@@ 4 3 -108.728485050949033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495917 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495920 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495920 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3784 %
|
||
|
||
Double Excitation Contribution : 99.6216 %
|
||
|
||
||T1||/||T2|| : 0.0616
|
||
|
||
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 | | 0.042349 |
|
||
| 3 2 | 1 1 | 3 | | 0.042349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.290436 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.640642 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.640643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012303
|
||
|
||
Printed all double excitations greater than 0.199621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3566 %
|
||
|
||
Double Excitation Contribution : 99.6434 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.041373 |
|
||
| 3 2 | 1 1 | 3 | | -0.041373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668724 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.011943
|
||
|
||
Printed all double excitations greater than 0.199643
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252724 6.876961
|
||
2 0.305863 8.322964
|
||
3 0.319124 8.683795
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.319124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252691 6.876060
|
||
2 0.305818 8.321725
|
||
3 0.319087 8.682788
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.727227202554218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495921 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495924 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495924 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3922 %
|
||
|
||
Double Excitation Contribution : 99.6078 %
|
||
|
||
||T1||/||T2|| : 0.0627
|
||
|
||
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 | | 0.043137 |
|
||
| 3 2 | 1 1 | 3 | | 0.043137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.288508 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639929 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.012525
|
||
|
||
Printed all double excitations greater than 0.199607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3555 %
|
||
|
||
Double Excitation Contribution : 99.6445 %
|
||
|
||
||T1||/||T2|| : 0.0597
|
||
|
||
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 | | -0.041319 |
|
||
| 3 2 | 1 1 | 3 | | -0.041319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.668112 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.668112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.011925
|
||
|
||
Printed all double excitations greater than 0.199644
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.305818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253028 6.885246
|
||
2 0.306291 8.334609
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.306291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253016 6.884920
|
||
2 0.306275 8.334162
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.740038966009735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495924 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495926 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495925 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3953 %
|
||
|
||
Double Excitation Contribution : 99.6047 %
|
||
|
||
||T1||/||T2|| : 0.0630
|
||
|
||
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 | | 0.043316 |
|
||
| 3 2 | 1 1 | 3 | | 0.043316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.287588 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.639998 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.639998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.012575
|
||
|
||
Printed all double excitations greater than 0.199604
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254336 6.920843
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254304 6.919965
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.792009758103703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495929 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495930 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495930 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1730390821 4.7086329462
|
||
2 0.2252274134 6.1287496817
|
||
3 0.3368483058 9.1661086696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.873274720873198
|
||
@@ 4 2 -108.821086389526727
|
||
@@ 4 3 -108.709465497165198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8679 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | -0.020644 |
|
||
| 3 2 | 1 1 | 3 | | -0.020644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493906 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485239 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485239 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005919
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1632 % / 99.6038 %
|
||
|
||
||T1||/||T2|| : 0.0483
|
||
|
||
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 | | 0.034000 |
|
||
| 3 2 | 1 1 | 3 | | -0.034000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.509372 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.463342 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.463342 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.509372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.009652
|
||
|
||
|
||
Printed all double excitations greater than 0.199767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1308 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1370 % / 87.7322 %
|
||
|
||
||T1||/||T2|| : 0.1069
|
||
|
||
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 | | -0.073095 |
|
||
| 3 2 | 1 1 | 3 | | 0.073095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.410419 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.346905 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228247 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426453 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426454 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228248 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.346907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.021268
|
||
|
||
|
||
Printed all double excitations greater than 0.198866
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.336848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174347 4.744219
|
||
2 0.226836 6.172519
|
||
3 0.338462 9.210021
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174301 4.742966
|
||
2 0.226780 6.171004
|
||
3 0.338406 9.208485
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.707908188356001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8681 %
|
||
|
||
||T1||/||T2|| : 0.0296
|
||
|
||
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 | | -0.020616 |
|
||
| 3 2 | 1 1 | 3 | | -0.020616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493899 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485274 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485274 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.005912
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1605 % / 99.6063 %
|
||
|
||
||T1||/||T2|| : 0.0483
|
||
|
||
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 | | 0.034018 |
|
||
| 3 2 | 1 1 | 3 | | -0.034018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.508875 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.464085 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.464085 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.508875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.009657
|
||
|
||
|
||
Printed all double excitations greater than 0.199767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1483 % / 87.6920 %
|
||
|
||
||T1||/||T2|| : 0.1083
|
||
|
||
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 | | -0.074051 |
|
||
| 3 2 | 1 1 | 3 | | 0.074051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.406449 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.348938 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.228314 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.426333 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.426334 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.228315 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.348939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.021538
|
||
|
||
|
||
Printed all double excitations greater than 0.198837
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.226780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177346 4.825842
|
||
2 0.230491 6.271983
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177248 4.823176
|
||
2 0.230374 6.268784
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177252 4.823261
|
||
2 0.230377 6.268885
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.815936501750613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0443 % / 99.8687 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
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 | | -0.020571 |
|
||
| 3 2 | 1 1 | 3 | | -0.020571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493740 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485496 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485496 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.005900
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 99.6114 %
|
||
|
||
||T1||/||T2|| : 0.0485
|
||
|
||
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 | | 0.034104 |
|
||
| 3 2 | 1 1 | 3 | | -0.034104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507701 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.465811 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.465811 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.009682
|
||
|
||
|
||
Printed all double excitations greater than 0.199765
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178623 4.860574
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178588 4.859622
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.867725956878644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0442 % / 99.8688 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
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 | | -0.020560 |
|
||
| 3 2 | 1 1 | 3 | | -0.020560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493683 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.485575 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.485575 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.493683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.005898
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0588524665 1.6014570786
|
||
2 0.1106202481 3.0101300717
|
||
3 0.4035849446 10.9821049888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.987461336429902
|
||
@@ 5 2 -108.935693554891529
|
||
@@ 5 3 -108.642728858367917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0875 %
|
||
|
||
Double Excitation Contribution : 2.9125 %
|
||
|
||
||T1||/||T2|| : 5.7736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.222342 |
|
||
| 6 2 | 1 1 | 13 | | -0.672987 |
|
||
| 7 3 | 1 1 | 16 | | -0.672987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036763 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.036286 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036286 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036763 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062561 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.197066
|
||
|
||
Printed all double excitations greater than 0.034132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9375 %
|
||
|
||
Double Excitation Contribution : 3.0625 %
|
||
|
||
||T1||/||T2|| : 5.6261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.695456 |
|
||
| 7 3 | 1 1 | 16 | | 0.695456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039230 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039230 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035993 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076771 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035993 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.196914
|
||
|
||
Printed all double excitations greater than 0.035000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3686 %
|
||
|
||
Double Excitation Contribution : 7.6314 %
|
||
|
||
||T1||/||T2|| : 3.4790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.921240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134693 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.069225 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.056388 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.056388 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.069225 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.086919 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.086919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.192217
|
||
|
||
Printed all double excitations greater than 0.055250
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135233 3.679890
|
||
2 0.138548 3.770087
|
||
3 0.431383 11.738533
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130595 3.553684
|
||
2 0.132513 3.605865
|
||
3 0.427920 11.644307
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131623 3.581656
|
||
2 0.132856 3.615191
|
||
3 0.428356 11.656162
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131504 3.578399
|
||
2 0.132817 3.614122
|
||
3 0.428307 11.654814
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.618007263042131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0526 %
|
||
|
||
Double Excitation Contribution : 2.9474 %
|
||
|
||
||T1||/||T2|| : 5.7383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.338008 |
|
||
| 6 2 | 1 1 | 13 | | -0.648763 |
|
||
| 7 3 | 1 1 | 16 | | -0.648763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.037025 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038575 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038575 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064108 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197031
|
||
|
||
Printed all double excitations greater than 0.034336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7881 %
|
||
|
||
Double Excitation Contribution : 3.2119 %
|
||
|
||
||T1||/||T2|| : 5.4895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.694734 |
|
||
| 7 3 | 1 1 | 16 | | 0.694734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039608 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039608 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036714 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076554 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036714 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8877 %
|
||
|
||
Double Excitation Contribution : 8.1123 %
|
||
|
||
||T1||/||T2|| : 3.3656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.892682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.139515 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.074516 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.074516 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.094772 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.094772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9195
|
||
|
||
Printed all single excitations greater than 0.191716
|
||
|
||
Printed all double excitations greater than 0.056964
|
||
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= 0.132817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155628 4.234860
|
||
2 0.191142 5.201238
|
||
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= 0.191142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151979 4.135571
|
||
2 0.182639 4.969862
|
||
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= 0.182639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152532 4.150613
|
||
2 0.183952 5.005580
|
||
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= 0.183952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152450 4.148383
|
||
2 0.183749 5.000065
|
||
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= 0.183749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152463 4.148728
|
||
2 0.183776 5.000804
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.862537636687406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6206 %
|
||
|
||
Double Excitation Contribution : 3.3794 %
|
||
|
||
||T1||/||T2|| : 5.3470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693928 |
|
||
| 7 3 | 1 1 | 16 | | 0.693928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039855 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.042506 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.042506 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039855 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037121 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.076021 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037121 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.076021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8159 %
|
||
|
||
Double Excitation Contribution : 3.1841 %
|
||
|
||
||T1||/||T2|| : 5.5142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.449572 |
|
||
| 6 2 | 1 1 | 13 | | -0.613782 |
|
||
| 7 3 | 1 1 | 16 | | -0.613782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048887 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.041080 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.041080 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063407 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035688
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154435 4.202395
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154315 4.199129
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154322 4.199324
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.891991479631741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6041 %
|
||
|
||
Double Excitation Contribution : 3.3959 %
|
||
|
||
||T1||/||T2|| : 5.3336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.693848 |
|
||
| 7 3 | 1 1 | 16 | | 0.693848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039875 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043437 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043437 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039875 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.037146 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075951 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.037146 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.196575
|
||
|
||
Printed all double excitations greater than 0.036856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0246878249 0.6717898900
|
||
2 0.0843424415 2.2950745796
|
||
3 0.2481850552 6.7534588926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.021625978016061
|
||
@@ 5 2 -108.961971361513079
|
||
@@ 5 3 -108.798128747751832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 0.3937 %
|
||
|
||
||T1||/||T2|| : 13.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696338 |
|
||
| 7 3 | 1 1 | 16 | | 0.696338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014777 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0767 % / 0.4119 %
|
||
|
||
||T1||/||T2|| : 14.2710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.702995 |
|
||
| 7 3 | 1 1 | 16 | | 0.702995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014808 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.7825 %
|
||
|
||
||T1||/||T2|| : 10.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.976639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019345 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030116 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024717 0.672589
|
||
2 0.084909 2.310492
|
||
3 0.248445 6.760532
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024717 0.672579
|
||
2 0.084898 2.310179
|
||
3 0.248440 6.760390
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.797874037146130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1194 % / 0.3937 %
|
||
|
||
||T1||/||T2|| : 13.9254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696301 |
|
||
| 7 3 | 1 1 | 16 | | 0.696301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014776 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0766 % / 0.4125 %
|
||
|
||
||T1||/||T2|| : 14.2639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.702986 |
|
||
| 7 3 | 1 1 | 16 | | 0.702986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014805 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.013987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.7827 %
|
||
|
||
||T1||/||T2|| : 10.5233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.976608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.019343 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030132 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018920
|
||
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= 0.084898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025075 0.682331
|
||
2 0.091407 2.487299
|
||
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= 0.091407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025065 0.682049
|
||
2 0.091181 2.481171
|
||
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= 0.091181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025065 0.682059
|
||
2 0.091189 2.481384
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.955124632209206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.3918 %
|
||
|
||
||T1||/||T2|| : 13.9686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695854 |
|
||
| 7 3 | 1 1 | 16 | | 0.695854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014624 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.014281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0749 % / 0.4183 %
|
||
|
||
||T1||/||T2|| : 14.2035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.702880 |
|
||
| 7 3 | 1 1 | 16 | | 0.702880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014786 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014046
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025200 0.685725
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025200 0.685719
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.021114093992352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.3912 %
|
||
|
||
||T1||/||T2|| : 13.9815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695711 |
|
||
| 7 3 | 1 1 | 16 | | 0.695711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014575 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199490
|
||
|
||
|
||
Printed all double excitations greater than 0.014268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1447128533 3.9378370504
|
||
2 0.2754433984 7.4951961428
|
||
3 0.4928732606 13.4117636597
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.901600949697084
|
||
@@ 6 2 -108.770870404536737
|
||
@@ 6 3 -108.553440542412986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9683 %
|
||
|
||
Double Excitation Contribution : 4.0317 %
|
||
|
||
||T1||/||T2|| : 4.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.977219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.092025 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.045862 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041652 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5050 %
|
||
|
||
Double Excitation Contribution : 3.4950 %
|
||
|
||
||T1||/||T2|| : 5.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.977559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067866 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.045136 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.041062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196474
|
||
|
||
Printed all double excitations greater than 0.037390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5700 %
|
||
|
||
Double Excitation Contribution : 65.4300 %
|
||
|
||
||T1||/||T2|| : 0.7269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.570334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613925 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.247537 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.162176 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.117592
|
||
|
||
Printed all double excitations greater than 0.161778
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149700 4.073550
|
||
2 0.280152 7.623319
|
||
3 0.496830 13.519429
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149430 4.066192
|
||
2 0.279893 7.616276
|
||
3 0.496610 13.513434
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149444 4.066587
|
||
2 0.279907 7.616656
|
||
3 0.496624 13.513833
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.549689575510115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8288 %
|
||
|
||
Double Excitation Contribution : 4.1712 %
|
||
|
||
||T1||/||T2|| : 4.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.976456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095765 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048292 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041179 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
Printed all double excitations greater than 0.040847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4899 %
|
||
|
||
Double Excitation Contribution : 3.5101 %
|
||
|
||
||T1||/||T2|| : 5.2430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.977373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067752 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044767 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196459
|
||
|
||
Printed all double excitations greater than 0.037470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3568 %
|
||
|
||
Double Excitation Contribution : 64.6432 %
|
||
|
||
||T1||/||T2|| : 0.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.576291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609640 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.243691 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.391252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.118923
|
||
|
||
Printed all double excitations greater than 0.160802
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161422 4.392503
|
||
2 0.291758 7.939146
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160885 4.377912
|
||
2 0.291216 7.924385
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160909 4.378554
|
||
2 0.291240 7.925042
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.755073858533549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4887 %
|
||
|
||
Double Excitation Contribution : 4.5113 %
|
||
|
||
||T1||/||T2|| : 4.6007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.974541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.104394 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.053678 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4518 %
|
||
|
||
Double Excitation Contribution : 3.5482 %
|
||
|
||
||T1||/||T2|| : 5.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.976870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.067218 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043770 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.040561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037673
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166214 4.522918
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166021 4.517651
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166028 4.517838
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.880286301540650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3429 %
|
||
|
||
Double Excitation Contribution : 4.6571 %
|
||
|
||
||T1||/||T2|| : 4.5247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.973684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.107923 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055813 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.054552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195287
|
||
|
||
Printed all double excitations greater than 0.043161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1049418796 2.8556138061
|
||
2 0.2346056288 6.3839439043
|
||
3 0.5041370571 13.7182671549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.941371923343524
|
||
@@ 6 2 -108.811708174123240
|
||
@@ 6 3 -108.542176745877597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.7378 %
|
||
|
||
||T1||/||T2|| : 10.5079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020978 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031456 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020914 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.7340 %
|
||
|
||
||T1||/||T2|| : 11.0037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.986244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023874 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026728 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7529 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0927 % / 75.1545 %
|
||
|
||
||T1||/||T2|| : 0.4324
|
||
|
||
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 | 14 | | -0.111721 |
|
||
| 6 1 | 1 1 | 1 | | 0.371806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.630207 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.257591 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.535621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.079380
|
||
|
||
|
||
Printed all double excitations greater than 0.183572
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109890 2.990255
|
||
2 0.239045 6.504738
|
||
3 0.509852 13.873786
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109556 2.981165
|
||
2 0.238741 6.496473
|
||
3 0.509457 13.863022
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109579 2.981793
|
||
2 0.238762 6.497035
|
||
3 0.509487 13.863846
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.536826813182273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.7541 %
|
||
|
||
||T1||/||T2|| : 10.4306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.988398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.021635 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032574 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020826 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0846 % / 0.7352 %
|
||
|
||
||T1||/||T2|| : 10.9992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.986190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.023940 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.026551 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6341 % / 73.5616 %
|
||
|
||
||T1||/||T2|| : 0.4654
|
||
|
||
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 | 14 | | -0.111997 |
|
||
| 6 1 | 1 1 | 1 | | 0.399295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.617172 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250891 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.539077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.084390
|
||
|
||
|
||
Printed all double excitations greater than 0.181324
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121781 3.313834
|
||
2 0.250303 6.811103
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121379 3.302903
|
||
2 0.249918 6.800618
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121393 3.303271
|
||
2 0.249931 6.800969
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.796382792132547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.7950 %
|
||
|
||
||T1||/||T2|| : 10.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023199 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035160 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.7375 %
|
||
|
||
||T1||/||T2|| : 10.9933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.985979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024031 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025990 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018118
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125478 3.414422
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125361 3.411240
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125364 3.411331
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.920949685799428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.8080 %
|
||
|
||
||T1||/||T2|| : 10.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023694 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.035911 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.020344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1447128533 3.9378370504
|
||
2 0.2754433984 7.4951961428
|
||
3 0.4928732606 13.4117636597
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.901600949697084
|
||
@@ 7 2 -108.770870404536737
|
||
@@ 7 3 -108.553440542412986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9683 %
|
||
|
||
Double Excitation Contribution : 4.0317 %
|
||
|
||
||T1||/||T2|| : 4.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.977219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074090 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.045862 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.092025 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041652 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.195927
|
||
|
||
Printed all double excitations greater than 0.040158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5050 %
|
||
|
||
Double Excitation Contribution : 3.4950 %
|
||
|
||
||T1||/||T2|| : 5.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.977559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056185 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067866 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.045136 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.041062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196474
|
||
|
||
Printed all double excitations greater than 0.037390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5700 %
|
||
|
||
Double Excitation Contribution : 65.4300 %
|
||
|
||
||T1||/||T2|| : 0.7269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.570334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.247537 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613925 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.162176 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.117592
|
||
|
||
Printed all double excitations greater than 0.161778
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149700 4.073550
|
||
2 0.280152 7.623319
|
||
3 0.496830 13.519429
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149430 4.066192
|
||
2 0.279893 7.616276
|
||
3 0.496610 13.513434
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149444 4.066587
|
||
2 0.279907 7.616656
|
||
3 0.496624 13.513833
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.549689575510115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8288 %
|
||
|
||
Double Excitation Contribution : 4.1712 %
|
||
|
||
||T1||/||T2|| : 4.7931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.976456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074673 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048292 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095765 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041179 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
Printed all double excitations greater than 0.040847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4899 %
|
||
|
||
Double Excitation Contribution : 3.5101 %
|
||
|
||
||T1||/||T2|| : 5.2430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.977373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055890 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067752 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044767 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196459
|
||
|
||
Printed all double excitations greater than 0.037470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3568 %
|
||
|
||
Double Excitation Contribution : 64.6432 %
|
||
|
||
||T1||/||T2|| : 0.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.576291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.243691 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609640 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.391252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.118923
|
||
|
||
Printed all double excitations greater than 0.160802
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161422 4.392503
|
||
2 0.291758 7.939146
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160885 4.377912
|
||
2 0.291216 7.924385
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160909 4.378554
|
||
2 0.291240 7.925042
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.755073858533535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4887 %
|
||
|
||
Double Excitation Contribution : 4.5113 %
|
||
|
||
||T1||/||T2|| : 4.6007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.974541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.075908 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.053678 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.104394 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4518 %
|
||
|
||
Double Excitation Contribution : 3.5482 %
|
||
|
||
||T1||/||T2|| : 5.2137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.976870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.055047 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.067218 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043770 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.040561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037673
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166214 4.522918
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166021 4.517651
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.166021
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166028 4.517838
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.880286301540650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3429 %
|
||
|
||
Double Excitation Contribution : 4.6571 %
|
||
|
||
||T1||/||T2|| : 4.5247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.973684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076330 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055813 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.107923 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195287
|
||
|
||
Printed all double excitations greater than 0.043161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1049418796 2.8556138061
|
||
2 0.2346056288 6.3839439043
|
||
3 0.5041370571 13.7182671549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.941371923343524
|
||
@@ 7 2 -108.811708174123240
|
||
@@ 7 3 -108.542176745877597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.7378 %
|
||
|
||
||T1||/||T2|| : 10.5079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027649 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022037 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031456 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020978 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020914 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.7340 %
|
||
|
||
||T1||/||T2|| : 11.0037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.986244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028706 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023874 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026728 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7529 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0927 % / 75.1545 %
|
||
|
||
||T1||/||T2|| : 0.4324
|
||
|
||
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 | 14 | | -0.111721 |
|
||
| 7 1 | 1 1 | 1 | | 0.371806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.257591 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.630207 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.535621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.079380
|
||
|
||
|
||
Printed all double excitations greater than 0.183572
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109890 2.990255
|
||
2 0.239045 6.504738
|
||
3 0.509852 13.873786
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109556 2.981165
|
||
2 0.238741 6.496473
|
||
3 0.509457 13.863022
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109579 2.981793
|
||
2 0.238762 6.497035
|
||
3 0.509487 13.863846
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.536826813182273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1567 % / 0.7541 %
|
||
|
||
||T1||/||T2|| : 10.4306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.988398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027246 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022222 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032574 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.021635 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020826 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0846 % / 0.7352 %
|
||
|
||
||T1||/||T2|| : 10.9992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.986190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028511 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.023940 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.026551 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 8.6341 % / 73.5616 %
|
||
|
||
||T1||/||T2|| : 0.4654
|
||
|
||
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 | 14 | | -0.111997 |
|
||
| 7 1 | 1 1 | 1 | | 0.399295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250891 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.617172 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.539077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.084390
|
||
|
||
|
||
Printed all double excitations greater than 0.181324
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121781 3.313834
|
||
2 0.250303 6.811103
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121379 3.302903
|
||
2 0.249918 6.800618
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121393 3.303271
|
||
2 0.249931 6.800969
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.796382792132547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.7950 %
|
||
|
||
||T1||/||T2|| : 10.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026135 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035160 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023199 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.7375 %
|
||
|
||
||T1||/||T2|| : 10.9933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.985979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027887 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024031 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025990 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018118
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125478 3.414422
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125361 3.411240
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125364 3.411331
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.920949685799428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1458 % / 0.8080 %
|
||
|
||
||T1||/||T2|| : 10.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025722 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022745 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.035911 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023694 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.020344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0084309537 0.2294179196
|
||
2 0.0422469118 1.1495969473
|
||
3 0.7124554627 19.3868993287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.037882849292970
|
||
@@ 8 2 -109.004066891215103
|
||
@@ 8 3 -108.333858340240070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3351 %
|
||
|
||
Double Excitation Contribution : 1.6649 %
|
||
|
||
||T1||/||T2|| : 7.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700620 |
|
||
| 7 2 | 1 1 | 3 | | 0.700620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.025915 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.025915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
Printed all double excitations greater than 0.025806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0693 %
|
||
|
||
Double Excitation Contribution : 2.9307 %
|
||
|
||
||T1||/||T2|| : 5.7551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696307 |
|
||
| 7 2 | 1 1 | 3 | | 0.696307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075709 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197047
|
||
|
||
Printed all double excitations greater than 0.034239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4805 %
|
||
|
||
Double Excitation Contribution : 99.5195 %
|
||
|
||
||T1||/||T2|| : 0.0695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.030810 |
|
||
| 7 2 | 1 1 | 3 | | 0.030810 |
|
||
| 8 1 | 1 2 | 2 | | 0.051862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690691 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.013863
|
||
|
||
Printed all double excitations greater than 0.199519
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712455
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065509 1.782583
|
||
2 0.092466 2.516137
|
||
3 0.743201 20.223523
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.743201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.058150 1.582333
|
||
2 0.085887 2.337110
|
||
3 0.738765 20.102822
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.738765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059259 1.612532
|
||
2 0.086877 2.364055
|
||
3 0.739424 20.120742
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059097 1.608118
|
||
2 0.086732 2.360111
|
||
3 0.739326 20.118086
|
||
|
||
Converged root to diff. 0.000098 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.306987713885349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4243 %
|
||
|
||
Double Excitation Contribution : 1.5757 %
|
||
|
||
||T1||/||T2|| : 7.9033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.700689 |
|
||
| 7 2 | 1 1 | 3 | | 0.700689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.007317 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007555 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.007317 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007555 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005812 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005812 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008062 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008062 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.012748 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.012748 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.011902 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.006545 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.007202 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014001 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015942 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015491 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | -0.005615 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | 0.005385 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015942 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | -0.005385 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | 0.005615 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.011902 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009701 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.007202 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.006545 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009701 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014001 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015491 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013238 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022224 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.006784 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.005043 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022224 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005588 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005885 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | -0.005506 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006663 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006134 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.006784 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009568 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006232 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.005089 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006282 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008457 |
|
||
| 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | 0.005151 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.007437 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.007437 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024294 |
|
||
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005151 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024294 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006282 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005231 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008457 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008285 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013238 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.006784 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.006784 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.005043 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006134 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022224 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022224 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005588 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005885 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | 0.005506 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006663 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009568 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006232 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.005089 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006282 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008457 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.007437 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.007437 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024294 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006282 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008457 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024294 |
|
||
| 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | 0.005151 |
|
||
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005151 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005231 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008285 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | -0.007449 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.022095 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019267 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014001 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007186 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011535 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007383 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006792 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006507 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.011902 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.006327 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.006984 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008664 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018816 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | 0.005059 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006852 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007082 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009626 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.011902 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | 0.007449 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014001 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.006984 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.006327 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008664 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.022095 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007186 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011535 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006792 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006507 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006852 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009626 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019267 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | -0.005059 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018816 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007082 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
Printed all double excitations greater than 0.005021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0441 %
|
||
|
||
Double Excitation Contribution : 2.9559 %
|
||
|
||
||T1||/||T2|| : 5.7298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695999 |
|
||
| 7 2 | 1 1 | 3 | | 0.695999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034921 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076647 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034921 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
Printed all double excitations greater than 0.034386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4816 %
|
||
|
||
Double Excitation Contribution : 99.5184 %
|
||
|
||
||T1||/||T2|| : 0.0696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.029497 |
|
||
| 7 2 | 1 1 | 3 | | 0.029497 |
|
||
| 8 1 | 1 2 | 2 | | 0.053813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688088 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.013880
|
||
|
||
Printed all double excitations greater than 0.199518
|
||
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= 0.086732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137083 3.730209
|
||
2 0.158292 4.307339
|
||
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= 0.158292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132611 3.608526
|
||
2 0.154075 4.192584
|
||
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= 0.154075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132885 3.615976
|
||
2 0.154332 4.199596
|
||
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= 0.154332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132868 3.615532
|
||
2 0.154317 4.199178
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.891996859018406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1055 %
|
||
|
||
Double Excitation Contribution : 1.8945 %
|
||
|
||
||T1||/||T2|| : 7.1961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.698951 |
|
||
| 7 2 | 1 1 | 3 | | 0.698951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008129 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007657 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008129 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007657 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005723 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005723 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.012920 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005858 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.012920 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005858 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013183 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013183 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012117 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025647 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023539 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007553 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014226 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012117 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009926 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023539 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007553 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025647 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009926 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014226 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013527 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022681 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007206 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022681 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005804 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005575 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006264 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007206 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009736 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006235 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006848 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008304 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008394 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008394 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024770 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024770 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005728 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008304 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008481 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013527 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007206 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007206 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006264 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022681 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022681 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005804 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005575 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009736 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006235 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006848 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008304 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008394 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008394 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024770 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008304 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024770 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005728 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008481 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014631 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020057 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014226 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007286 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007625 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007042 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006522 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012117 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009795 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006541 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011903 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008808 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019281 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006805 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007032 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009864 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012117 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014226 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011903 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009795 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008808 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006541 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014631 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007286 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007042 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006522 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006805 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009864 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020057 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019281 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007032 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
Printed all double excitations greater than 0.005506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6035 %
|
||
|
||
Double Excitation Contribution : 3.3965 %
|
||
|
||
||T1||/||T2|| : 5.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693848 |
|
||
| 7 2 | 1 1 | 3 | | 0.693848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.037149 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075957 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.037149 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196574
|
||
|
||
Printed all double excitations greater than 0.036859
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134257 3.653313
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134172 3.650998
|
||
|
||
Converged root to diff. 0.000085 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.912142078954233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0950 %
|
||
|
||
Double Excitation Contribution : 1.9050 %
|
||
|
||
||T1||/||T2|| : 7.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.698897 |
|
||
| 7 2 | 1 1 | 3 | | 0.698897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008146 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | -0.007658 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008146 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | 0.007658 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005720 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005720 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.013013 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005882 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.013013 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005882 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013188 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013188 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012119 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025986 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.005556 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023829 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.007625 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014228 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016733 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015951 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016733 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012119 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.009929 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023829 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.007625 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025986 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.009929 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.005556 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014228 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015951 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013531 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022685 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | -0.007214 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | -0.022685 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.005806 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005570 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.006762 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.006266 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.007214 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.009738 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | -0.006234 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | 0.006883 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006369 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | -0.008298 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008409 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | 0.008409 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024775 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024775 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006369 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | 0.005738 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | 0.008298 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.008485 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013531 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | -0.007214 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.007214 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.006266 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | -0.022685 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022685 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.005806 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005570 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.006762 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.009738 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | 0.006234 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | -0.006883 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006369 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | -0.008298 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | 0.008409 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008409 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024775 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006369 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | -0.008298 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024775 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | -0.005738 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.008485 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.014481 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020064 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014228 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007287 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.011705 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.007626 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007047 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006521 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | -0.012119 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010106 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.006617 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012263 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008810 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019282 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006801 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.007029 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.009868 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | -0.012119 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014228 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012263 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010106 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008810 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.006617 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.014481 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007287 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.011705 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007047 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006521 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006801 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.009868 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020064 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019282 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.007029 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.007626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
Printed all double excitations greater than 0.005521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0489789312 1.3327845145
|
||
2 0.0808451394 2.1999081486
|
||
3 0.6086270610 16.5615847985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.997334871786350
|
||
@@ 8 2 -108.965468663605904
|
||
@@ 8 3 -108.437686741926456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.3861 %
|
||
|
||
||T1||/||T2|| : 14.5089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703449 |
|
||
| 7 2 | 1 1 | 3 | | 0.703449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004283 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004095 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004283 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004095 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003159 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003159 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007705 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003024 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007705 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003024 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007220 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007220 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009080 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004844 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008406 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004844 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005350 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006891 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009080 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005350 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008406 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006797 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011597 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003586 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002780 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007187 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003154 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002859 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003544 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003103 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003188 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003112 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004744 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003380 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004660 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004899 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004075 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004264 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004733 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003858 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004064 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003495 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005470 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009325 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013576 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002886 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012368 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003086 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004302 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006797 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003586 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003188 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002780 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007187 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003103 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011597 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003154 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002859 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003544 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003112 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004744 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003380 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004660 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003858 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004899 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003086 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004064 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009325 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013576 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002886 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003495 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012368 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004264 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004075 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005470 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004733 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004302 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003291 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007937 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009929 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007218 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003772 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004908 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006068 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003924 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003658 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005462 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006209 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005257 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004542 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006279 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003487 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003629 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005081 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005462 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006209 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003291 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007218 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006891 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005257 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004542 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007937 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003772 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004908 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006068 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003658 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005081 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009929 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003487 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006279 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003629 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.002750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1014 % / 0.8361 %
|
||
|
||
||T1||/||T2|| : 10.2795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.702522 |
|
||
| 7 2 | 1 1 | 3 | | 0.702522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020465 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039665 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020465 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5065 % / 98.4433 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.026405 |
|
||
| 8 1 | 1 2 | 2 | | -0.096876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690899 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.020495
|
||
|
||
|
||
Printed all double excitations greater than 0.198947
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.608627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.061080 1.662083
|
||
2 0.092794 2.525063
|
||
3 0.615223 16.741065
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.060439 1.644638
|
||
2 0.092147 2.507441
|
||
3 0.614836 16.730543
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.060476 1.645641
|
||
2 0.092184 2.508441
|
||
3 0.614859 16.731157
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.431455072756251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0832 % / 0.3925 %
|
||
|
||
||T1||/||T2|| : 14.4631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703323 |
|
||
| 7 2 | 1 1 | 3 | | 0.703323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004370 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004100 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004370 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004100 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003158 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003158 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.008122 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003130 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.008122 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003130 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007260 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007260 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003096 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010127 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004882 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008422 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004882 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005377 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006533 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010127 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003096 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005377 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008422 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006819 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011627 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003610 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002839 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007211 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003175 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002837 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003555 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003364 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003114 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003217 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003162 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004755 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003391 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004871 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004892 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003264 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004253 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004746 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003941 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004141 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003527 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005484 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.008574 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013699 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002904 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012394 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003091 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003987 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004324 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006819 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003610 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003217 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002839 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007211 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003114 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011627 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003175 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002837 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003555 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003364 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003162 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004755 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003391 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004871 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003941 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004892 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003091 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003987 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004141 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.008574 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013699 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002904 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003527 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012394 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003264 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004253 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005484 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004746 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004324 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003074 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007247 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009951 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007234 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003778 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004911 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006078 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003943 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003682 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003383 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005478 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006228 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004113 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004555 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006310 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003491 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003626 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005099 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005478 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006228 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003074 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007234 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006533 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004113 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004555 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007247 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003778 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004911 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006078 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003682 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003383 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005099 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009951 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003491 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006310 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003626 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.002759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0978 % / 0.8410 %
|
||
|
||
||T1||/||T2|| : 10.2722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.702414 |
|
||
| 7 2 | 1 1 | 3 | | 0.702414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020338 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.039413 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020338 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.039413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5099 % / 98.4214 %
|
||
|
||
||T1||/||T2|| : 0.1039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.026845 |
|
||
| 8 1 | 1 2 | 2 | | -0.097691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690608 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.020676
|
||
|
||
|
||
Printed all double excitations greater than 0.198928
|
||
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= 0.092184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091150 2.480316
|
||
2 0.123679 3.365490
|
||
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= 0.123679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090012 2.449344
|
||
2 0.122475 3.332707
|
||
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= 0.122475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090055 2.450533
|
||
2 0.122520 3.333946
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.923793545925221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.4173 %
|
||
|
||
||T1||/||T2|| : 14.2145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702901 |
|
||
| 7 2 | 1 1 | 3 | | 0.702901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004667 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004090 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004667 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004090 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009281 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003430 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009281 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003430 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007380 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007380 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005902 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012654 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008402 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005485 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005518 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012654 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005902 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005485 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008402 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006869 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002963 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007265 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003215 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003579 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003139 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003288 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003281 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005455 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004878 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004216 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004773 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004170 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004329 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003604 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005515 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006447 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013881 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002925 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012421 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003982 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004378 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006869 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003288 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002963 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007265 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003139 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003215 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003579 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003281 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005455 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004170 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004878 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003982 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004329 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006447 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013881 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002925 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003604 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012421 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004216 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005515 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004773 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004378 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005327 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009899 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007256 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003783 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004885 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006066 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003958 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003748 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005515 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005138 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004585 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006322 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003498 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003613 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005144 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005515 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007256 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005518 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005138 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004585 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005327 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003783 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004885 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006066 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003748 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005144 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009899 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003498 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006322 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003613 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.002807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0892 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 10.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | -0.702071 |
|
||
| 7 2 | 1 1 | 3 | | 0.702071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.019596 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.038169 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.019596 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.038169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199058
|
||
|
||
|
||
Printed all double excitations greater than 0.019387
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.090055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091226 2.482389
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091186 2.481287
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.955128182872542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0749 % / 0.4184 %
|
||
|
||
||T1||/||T2|| : 14.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702880 |
|
||
| 7 2 | 1 1 | 3 | | 0.702880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004679 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004089 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004679 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004089 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003170 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003170 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009327 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003444 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009327 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003444 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007383 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007383 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006009 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012747 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004962 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008396 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004962 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005489 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005474 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012747 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006009 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005489 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008396 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006870 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011671 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003659 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002965 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007266 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003216 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003580 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003374 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003140 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003291 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003284 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004777 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003413 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005480 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004876 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003283 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004076 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004214 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004774 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004178 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.004334 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003607 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005517 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006369 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013875 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002923 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012420 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003103 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003981 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006870 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003659 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003291 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002965 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007266 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003140 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011671 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003216 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003580 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003374 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003284 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004777 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003413 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005480 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004178 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004876 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003103 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003981 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.004334 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006369 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013875 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002923 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003607 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012420 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003283 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004214 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004076 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005517 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004774 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005260 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009891 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007257 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003784 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004883 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006064 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003956 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003752 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003376 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005516 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006261 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005258 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004587 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006319 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003497 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003611 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005146 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005516 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006261 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007257 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005474 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005258 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004587 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005260 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003784 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004883 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006064 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003752 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003376 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005146 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009891 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003497 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006319 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003611 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.002809
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
Total MP2 energy: -109.1285090717
|
||
Total CC2 energy: -109.1810602745
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6022408 | 16.38781 | 132176.580 | 80.94 |
|
||
| ^1Ag | 2 | 0.7254680 | 19.74099 | 159221.818 | 25.93 |
|
||
| ^1Ag | 3 | 0.7609138 | 20.70552 | 167001.270 | 24.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5466432 | 14.87492 | 119974.312 | 94.54 |
|
||
| ^3Ag | 2 | 0.7693712 | 20.93566 | 168857.469 | 39.09 |
|
||
| ^3Ag | 3 | 0.7695892 | 20.94159 | 168905.304 | 43.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4686179 | 12.75174 | 102849.749 | 75.12 |
|
||
| ^1B3u | 2 | 0.8759923 | 23.83696 | 192258.082 | 52.52 |
|
||
| ^1B3u | 3 | 0.9115604 | 24.80482 | 200064.388 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4072206 | 11.08104 | 89374.597 | 94.40 |
|
||
| ^3B3u | 2 | 0.8424612 | 22.92454 | 184898.865 | 69.30 |
|
||
| ^3B3u | 3 | 0.9115544 | 24.80466 | 200063.070 | 0.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4686170 | 12.75172 | 102849.550 | 75.12 |
|
||
| ^1B2u | 2 | 0.8759922 | 23.83696 | 192258.070 | 52.52 |
|
||
| ^1B2u | 3 | 0.9115604 | 24.80482 | 200064.389 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4072187 | 11.08099 | 89374.180 | 94.40 |
|
||
| ^3B2u | 2 | 0.8424602 | 22.92451 | 184898.646 | 69.30 |
|
||
| ^3B2u | 3 | 0.9115619 | 24.80486 | 200064.703 | 0.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7609139 | 20.70552 | 167001.287 | 14.08 |
|
||
| ^1B1g | 2 | 0.7670738 | 20.87314 | 168353.235 | 13.25 |
|
||
| ^1B1g | 3 | 0.8210340 | 22.34147 | 180196.123 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7662690 | 20.85124 | 168176.600 | 37.89 |
|
||
| ^3B1g | 2 | 0.7693709 | 20.93565 | 168857.397 | 39.09 |
|
||
| ^3B1g | 3 | 0.8210328 | 22.34144 | 180195.860 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2977944 | 8.10340 | 65358.311 | 97.17 |
|
||
| ^1B1u | 2 | 0.3546556 | 9.65067 | 77837.906 | 95.84 |
|
||
| ^1B1u | 3 | 0.4971527 | 13.52821 | 109112.408 | 92.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1631639 | 4.43992 | 35810.337 | 99.38 |
|
||
| ^3B1u | 2 | 0.2173254 | 5.91373 | 47697.418 | 99.35 |
|
||
| ^3B1u | 3 | 0.3377257 | 9.18998 | 74122.212 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 |
|
||
| ^1B2g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 |
|
||
| ^1B2g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 |
|
||
| ^3B2g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 |
|
||
| ^3B2g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2562800 | 6.97373 | 56246.965 | 93.92 |
|
||
| ^1B3g | 2 | 0.4247927 | 11.55920 | 93231.224 | 97.31 |
|
||
| ^1B3g | 3 | 0.6693681 | 18.21443 | 146909.315 | 79.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2182149 | 5.93793 | 47892.639 | 98.35 |
|
||
| ^3B3g | 2 | 0.3773578 | 10.26843 | 82820.466 | 99.22 |
|
||
| ^3B3g | 3 | 0.6513252 | 17.72346 | 142949.351 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2649246 | 7.20897 | 58144.237 | 97.80 |
|
||
| ^1Au | 2 | 0.2977943 | 8.10340 | 65358.304 | 97.17 |
|
||
| ^1Au | 3 | 1.1112409 | 30.23840 | 243889.188 | 85.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2173242 | 5.91369 | 47697.151 | 99.35 |
|
||
| ^3Au | 2 | 0.2588492 | 7.04365 | 56810.833 | 99.12 |
|
||
| ^3Au | 3 | 1.1074668 | 30.13570 | 243060.864 | 95.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5788194588
|
||
2 ^1Ag -108.4555922834
|
||
3 ^1Ag -108.4201464958
|
||
1 ^3Ag -108.6344170817
|
||
2 ^3Ag -108.4116890280
|
||
3 ^3Ag -108.4114710754
|
||
1 ^1B3u -108.7124423313
|
||
2 ^1B3u -108.3050679900
|
||
3 ^1B3u -108.2694998443
|
||
1 ^3B3u -108.7738396420
|
||
2 ^3B3u -108.3385990497
|
||
3 ^3B3u -108.2695058468
|
||
1 ^1B2u -108.7124432396
|
||
2 ^1B2u -108.3050680434
|
||
3 ^1B2u -108.2694998399
|
||
1 ^3B2u -108.7738415432
|
||
2 ^3B2u -108.3386000477
|
||
3 ^3B2u -108.2694984086
|
||
1 ^1B1g -108.4201464163
|
||
2 ^1B1g -108.4139864871
|
||
3 ^1B1g -108.3600263176
|
||
1 ^3B1g -108.4147912974
|
||
2 ^3B1g -108.4116893590
|
||
3 ^3B1g -108.3600275165
|
||
1 ^1B1u -108.8832658958
|
||
2 ^1B1u -108.8264046779
|
||
3 ^1B1u -108.6839075596
|
||
1 ^3B1u -109.0178963700
|
||
2 ^3B1u -108.9637348444
|
||
3 ^3B1u -108.8433346220
|
||
1 ^1B2g -108.9247802449
|
||
2 ^1B2g -108.7562675565
|
||
3 ^1B2g -108.5116921775
|
||
1 ^3B2g -108.9628453538
|
||
2 ^3B2g -108.8037024610
|
||
3 ^3B2g -108.5297351000
|
||
1 ^1B3g -108.9247802449
|
||
2 ^1B3g -108.7562675565
|
||
3 ^1B3g -108.5116921775
|
||
1 ^3B3g -108.9628453538
|
||
2 ^3B3g -108.8037024610
|
||
3 ^3B3g -108.5297351000
|
||
1 ^1Au -108.9161356355
|
||
2 ^1Au -108.8832659292
|
||
3 ^1Au -108.0698193575
|
||
1 ^3Au -108.9637360624
|
||
2 ^3Au -108.9222110706
|
||
3 ^3Au -108.0735934811
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
Total RSTAR energy: -109.1810602745
|
||
Total CCSD energy: -108.9947017543
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2167640 | 5.89845 | 47574.197 | 0.56 |
|
||
| ^1Ag | 2 | 0.2866378 | 7.79981 | 62909.719 | 0.00 |
|
||
| ^1Ag | 3 | 0.3554596 | 9.67255 | 78014.372 | 2.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2164400 | 5.88963 | 47503.098 | 0.08 |
|
||
| ^3Ag | 2 | 0.3946168 | 10.73807 | 86608.380 | 6.36 |
|
||
| ^3Ag | 3 | 0.4040043 | 10.99352 | 88668.702 | 1.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3258634 | 8.86719 | 71518.748 | 12.66 |
|
||
| ^1B3u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 |
|
||
| ^1B3u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2836056 | 7.71730 | 62244.236 | 1.00 |
|
||
| ^3B3u | 2 | 0.3406974 | 9.27085 | 74774.426 | 41.30 |
|
||
| ^3B3u | 3 | 0.3525463 | 9.59327 | 77374.974 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3258634 | 8.86719 | 71518.747 | 12.66 |
|
||
| ^1B2u | 2 | 0.3705212 | 10.08240 | 81320.012 | 0.01 |
|
||
| ^1B2u | 3 | 0.4212086 | 11.46167 | 92444.593 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2836056 | 7.71730 | 62244.237 | 1.00 |
|
||
| ^3B2u | 2 | 0.3406974 | 9.27085 | 74774.434 | 41.30 |
|
||
| ^3B2u | 3 | 0.3525464 | 9.59328 | 77374.989 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2866379 | 7.79981 | 62909.739 | 0.00 |
|
||
| ^1B1g | 2 | 0.3554582 | 9.67251 | 78014.066 | 1.23 |
|
||
| ^1B1g | 3 | 0.3626267 | 9.86757 | 79587.354 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2164401 | 5.88963 | 47503.102 | 0.08 |
|
||
| ^3B1g | 2 | 0.2777730 | 7.55859 | 60964.127 | 0.25 |
|
||
| ^3B1g | 3 | 0.3822039 | 10.40030 | 83884.055 | 2.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2003220 | 5.45104 | 43965.587 | 95.27 |
|
||
| ^1B1u | 2 | 0.2838851 | 7.72491 | 62305.567 | 95.25 |
|
||
| ^1B1u | 3 | 0.6089803 | 16.57120 | 133655.737 | 85.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0125318 | 0.34101 | 2750.405 | 99.53 |
|
||
| ^3B1u | 2 | 0.1071818 | 2.91657 | 23523.694 | 99.42 |
|
||
| ^3B1u | 3 | 0.2607455 | 7.09525 | 57227.016 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 |
|
||
| ^1B2g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 |
|
||
| ^1B2g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 |
|
||
| ^3B2g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 |
|
||
| ^3B2g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1895192 | 5.15708 | 41594.654 | 94.49 |
|
||
| ^1B3g | 2 | 0.3246027 | 8.83289 | 71242.057 | 96.09 |
|
||
| ^1B3g | 3 | 0.5599340 | 15.23658 | 122891.312 | 51.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1405366 | 3.82420 | 30844.222 | 98.96 |
|
||
| ^3B3g | 2 | 0.2716018 | 7.39066 | 59609.702 | 99.14 |
|
||
| ^3B3g | 3 | 0.5809699 | 15.80900 | 127508.156 | 84.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1772136 | 4.82223 | 38893.879 | 96.93 |
|
||
| ^1Au | 2 | 0.2003223 | 5.45105 | 43965.667 | 95.27 |
|
||
| ^1Au | 3 | 0.8888218 | 24.18607 | 195073.843 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1071813 | 2.91655 | 23523.587 | 99.42 |
|
||
| ^3Au | 2 | 0.1488116 | 4.04937 | 32660.371 | 99.01 |
|
||
| ^3Au | 3 | 0.7146572 | 19.44681 | 156849.129 | 1.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7779377626
|
||
2 ^1Ag -108.7080639791
|
||
3 ^1Ag -108.6392421180
|
||
1 ^3Ag -108.7782617103
|
||
2 ^3Ag -108.6000849366
|
||
3 ^3Ag -108.5906974199
|
||
1 ^1B3u -108.6688383608
|
||
2 ^1B3u -108.6241805118
|
||
3 ^1B3u -108.5734931940
|
||
1 ^3B3u -108.7110961452
|
||
2 ^3B3u -108.6540043987
|
||
3 ^3B3u -108.6421554295
|
||
1 ^1B2u -108.6688383609
|
||
2 ^1B2u -108.6241805117
|
||
3 ^1B2u -108.5734931939
|
||
1 ^3B2u -108.7110961403
|
||
2 ^3B2u -108.6540043620
|
||
3 ^3B2u -108.6421553615
|
||
1 ^1B1g -108.7080638911
|
||
2 ^1B1g -108.6392435116
|
||
3 ^1B1g -108.6320750843
|
||
1 ^3B1g -108.7782616943
|
||
2 ^3B1g -108.7169287519
|
||
3 ^3B1g -108.6124978743
|
||
1 ^1B1u -108.7943797974
|
||
2 ^1B1u -108.7108166983
|
||
3 ^1B1u -108.3857214043
|
||
1 ^3B1u -108.9821699882
|
||
2 ^3B1u -108.8875199193
|
||
3 ^3B1u -108.7339562833
|
||
1 ^1B2g -108.8051825637
|
||
2 ^1B2g -108.6700990573
|
||
3 ^1B2g -108.4347677314
|
||
1 ^3B2g -108.8541651357
|
||
2 ^3B2g -108.7230999653
|
||
3 ^3B2g -108.4137318431
|
||
1 ^1B3g -108.8051825637
|
||
2 ^1B3g -108.6700990573
|
||
3 ^1B3g -108.4347677314
|
||
1 ^3B3g -108.8541651357
|
||
2 ^3B3g -108.7230999653
|
||
3 ^3B3g -108.4137318431
|
||
1 ^1Au -108.8174882021
|
||
2 ^1Au -108.7943794360
|
||
3 ^1Au -108.1058799172
|
||
1 ^3Au -108.8875204054
|
||
2 ^3Au -108.8458901516
|
||
3 ^3Au -108.2800445298
|
||
|
||
|
||
Total SCF energy: -108.5262112883
|
||
Total RSTAR energy: -108.9947017543
|
||
Total CC3 energy: -109.0463138030
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1755787 | 4.77774 | 38535.067 | 0.43 |
|
||
| ^1Ag | 2 | 0.2543054 | 6.92000 | 55813.576 | 0.00 |
|
||
| ^1Ag | 3 | 0.3062717 | 8.33408 | 67218.860 | 0.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1785879 | 4.85962 | 39195.508 | 0.09 |
|
||
| ^3Ag | 2 | 0.3269561 | 8.89693 | 71758.564 | 4.88 |
|
||
| ^3Ag | 3 | 0.3485217 | 9.48376 | 76491.669 | 0.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 |
|
||
| ^1B3u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 |
|
||
| ^1B3u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 |
|
||
| ^3B3u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 |
|
||
| ^3B3u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2664289 | 7.24990 | 58474.387 | 6.98 |
|
||
| ^1B2u | 2 | 0.3161016 | 8.60156 | 69376.291 | 0.01 |
|
||
| ^1B2u | 3 | 0.3615275 | 9.83766 | 79346.118 | 0.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2214958 | 6.02721 | 48612.704 | 1.18 |
|
||
| ^3B2u | 2 | 0.2781965 | 7.57011 | 61057.079 | 15.55 |
|
||
| ^3B2u | 3 | 0.2986999 | 8.12804 | 65557.058 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2543040 | 6.91997 | 55813.286 | 0.00 |
|
||
| ^1B1g | 2 | 0.3062748 | 8.33416 | 67219.556 | 0.40 |
|
||
| ^1B1g | 3 | 0.3190866 | 8.68279 | 70031.413 | 0.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1785878 | 4.85962 | 39195.501 | 0.09 |
|
||
| ^3B1g | 2 | 0.2303773 | 6.26889 | 50561.973 | 0.23 |
|
||
| ^3B1g | 3 | 0.3384056 | 9.20849 | 74271.447 | 1.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1543223 | 4.19932 | 33869.835 | 96.60 |
|
||
| ^1B1u | 2 | 0.1837762 | 5.00080 | 40334.206 | 96.82 |
|
||
| ^1B1u | 3 | 0.4283065 | 11.65481 | 94002.419 | 91.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0251997 | 0.68572 | 5530.697 | 99.49 |
|
||
| ^3B1u | 2 | 0.0911892 | 2.48138 | 20013.709 | 99.51 |
|
||
| ^3B1u | 3 | 0.2484398 | 6.76039 | 54526.226 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 |
|
||
| ^1B2g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 |
|
||
| ^1B2g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 |
|
||
| ^3B2g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 |
|
||
| ^3B2g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1660275 | 4.51784 | 36438.824 | 95.34 |
|
||
| ^1B3g | 2 | 0.2912399 | 7.92504 | 63919.779 | 96.45 |
|
||
| ^1B3g | 3 | 0.4966242 | 13.51383 | 108996.418 | 35.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1253641 | 3.41133 | 27514.243 | 99.05 |
|
||
| ^3B3g | 2 | 0.2499310 | 6.80097 | 54853.516 | 99.18 |
|
||
| ^3B3g | 3 | 0.5094870 | 13.86385 | 111819.468 | 17.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1341717 | 3.65100 | 29447.289 | 98.09 |
|
||
| ^1Au | 2 | 0.1543169 | 4.19918 | 33868.654 | 96.60 |
|
||
| ^1Au | 3 | 0.7393261 | 20.11809 | 162263.319 | 0.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0911856 | 2.48129 | 20012.930 | 99.51 |
|
||
| ^3Au | 2 | 0.1225203 | 3.33395 | 26890.088 | 99.06 |
|
||
| ^3Au | 3 | 0.6148587 | 16.73116 | 134945.892 | 1.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8707351190
|
||
2 ^1Ag -108.7920084389
|
||
3 ^1Ag -108.7400421405
|
||
1 ^3Ag -108.8677259279
|
||
2 ^3Ag -108.7193577238
|
||
3 ^3Ag -108.6977921140
|
||
1 ^1B3u -108.7798848918
|
||
2 ^1B3u -108.7302121591
|
||
3 ^1B3u -108.6847862864
|
||
1 ^3B3u -108.8248180257
|
||
2 ^3B3u -108.7681172776
|
||
3 ^3B3u -108.7476138678
|
||
1 ^1B2u -108.7798848918
|
||
2 ^1B2u -108.7302121591
|
||
3 ^1B2u -108.6847862864
|
||
1 ^3B2u -108.8248180257
|
||
2 ^3B2u -108.7681172776
|
||
3 ^3B2u -108.7476138678
|
||
1 ^1B1g -108.7920097581
|
||
2 ^1B1g -108.7400389660
|
||
3 ^1B1g -108.7272272026
|
||
1 ^3B1g -108.8677259569
|
||
2 ^3B1g -108.8159365018
|
||
3 ^3B1g -108.7079081884
|
||
1 ^1B1u -108.8919914796
|
||
2 ^1B1u -108.8625376367
|
||
3 ^1B1u -108.6180072630
|
||
1 ^3B1u -109.0211140940
|
||
2 ^3B1u -108.9551246322
|
||
3 ^3B1u -108.7978740371
|
||
1 ^1B2g -108.8802863015
|
||
2 ^1B2g -108.7550738585
|
||
3 ^1B2g -108.5496895755
|
||
1 ^3B2g -108.9209496858
|
||
2 ^3B2g -108.7963827921
|
||
3 ^3B2g -108.5368268132
|
||
1 ^1B3g -108.8802863015
|
||
2 ^1B3g -108.7550738585
|
||
3 ^1B3g -108.5496895755
|
||
1 ^3B3g -108.9209496858
|
||
2 ^3B3g -108.7963827921
|
||
3 ^3B3g -108.5368268132
|
||
1 ^1Au -108.9121420790
|
||
2 ^1Au -108.8919968590
|
||
3 ^1Au -108.3069877139
|
||
1 ^3Au -108.9551281829
|
||
2 ^3Au -108.9237935459
|
||
3 ^3Au -108.4314550728
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1539.734 309.780
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:19:51 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 40 seconds
|
||
Total wall time used in DALTON: 5 minutes 10 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:19:51 2019
|
||
Host name : nazare020.cluster
|