16446 lines
668 KiB
Plaintext
16446 lines
668 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 09:13:01 2019
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Host name : nazare077.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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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
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.000
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.50000000 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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@ * 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
|
||
|
||
* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
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 1.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
|
||
|
||
|
||
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: 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.645670 0.000000 1.000000 0.000000
|
||
IC 17.645670 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 28640.40 MHz ( 0.955341 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.333333333333 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: 0.02 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
|
||
-15.670204 -1.181936 -0.539785
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.579397
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.671289 -0.868177 -0.346210
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.438003
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.438003
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:13:01 2019
|
||
Host name : nazare077.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 -108.506082324 1.44D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013930
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.603854998 1.81D-01 -9.78D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012261
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.606845231 5.50D-02 -2.99D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013053
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.607169717 1.05D-02 -3.24D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012555
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.607181466 2.00D-03 -1.17D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012622
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.607181943 2.66D-04 -4.77D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012604
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.607181951 2.62D-05 -7.81D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012605
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.607181951 1.75D-06 -7.48D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012604
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.607181951 2.05D-07 -2.84D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.607181951329 2.05D-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 -15.79681396 -1.19743025 -0.55554417 0.84361365 1.00996885
|
||
1.91419948 2.03767705 3.67178699
|
||
|
||
2 B3u -0.46401306 0.91295753 1.72262526
|
||
|
||
3 B2u -0.46401306 0.91295753 1.72262526
|
||
|
||
4 B1g 1.91419948
|
||
|
||
5 B1u -15.79618781 -0.90480135 0.23693552 0.85349455 1.29087197
|
||
2.07126619 3.01361492 4.04185965
|
||
|
||
6 B2g -0.00973828 0.99797070 2.45084444
|
||
|
||
7 B3g -0.00973828 0.99797070 2.45084444
|
||
|
||
8 Au 2.07126619
|
||
|
||
E(LUMO) : -0.00973828 au (symmetry 6)
|
||
- E(HOMO) : -0.46401306 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.45427479 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.607181951329
|
||
@ Nuclear repulsion: 16.333333333333
|
||
@ Electronic energy: -124.940515284662
|
||
|
||
@ Final gradient norm: 0.000000204612
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:13:01 2019
|
||
Host name : nazare077.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 0.0030 0.0017 -0.3948 0.1222 0.0000 0.1261
|
||
2 N :s 0.0001 0.6769 0.2024 -1.6985 0.4543 0.0000 0.6503
|
||
3 N :s 0.0015 -0.0840 0.0916 2.2054 -0.4339 -0.0000 -0.5257
|
||
4 N :pz -0.0014 -0.1431 0.6607 -0.2717 -0.9352 -0.0000 -0.5144
|
||
5 N :pz 0.0010 0.0266 -0.0331 0.3487 1.1522 0.0000 0.4832
|
||
6 N :dxx -0.0005 -0.0036 0.0026 -0.1026 -0.0097 -0.3492 0.1789
|
||
7 N :dyy -0.0005 -0.0036 0.0026 -0.1026 -0.0097 0.3492 0.1789
|
||
8 N :dzz -0.0005 0.0133 -0.0223 -0.1468 0.1524 0.0000 -0.3520
|
||
|
||
Orbital 8
|
||
1 N :s 0.1905
|
||
2 N :s 2.0856
|
||
3 N :s -0.2379
|
||
4 N :pz 0.0290
|
||
5 N :pz -0.0620
|
||
6 N :dxx -0.5715
|
||
7 N :dyy -0.5715
|
||
8 N :dzz -0.4565
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6039 -1.0632 0.0395
|
||
2 N :px 0.0541 1.1221 0.0550
|
||
3 N :dxz -0.0292 0.0169 0.6599
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6039 -1.0632 0.0395
|
||
2 N :py 0.0541 1.1221 0.0550
|
||
3 N :dyz -0.0292 0.0169 0.6599
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6983
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0111 -0.0013 -0.1123 0.5795 -0.0000 0.2889
|
||
2 N :s -0.0001 0.7547 -0.3539 -0.5422 2.2442 0.0000 0.8351
|
||
3 N :s 0.0000 -0.0113 -0.4115 0.2213 -4.2651 0.0000 -2.4801
|
||
4 N :pz -0.0011 0.1762 0.6781 -0.9399 -0.3522 0.0000 0.1218
|
||
5 N :pz 0.0015 -0.0275 0.4847 1.5156 1.6890 -0.0000 1.2170
|
||
6 N :dxx -0.0004 -0.0003 -0.0045 -0.0281 0.1081 -0.3581 0.3571
|
||
7 N :dyy -0.0004 -0.0003 -0.0045 -0.0281 0.1081 0.3581 0.3571
|
||
8 N :dzz -0.0003 -0.0054 0.0126 -0.0819 0.1321 -0.0000 -0.5050
|
||
|
||
Orbital 8
|
||
1 N :s 0.1243
|
||
2 N :s 1.8953
|
||
3 N :s 0.7075
|
||
4 N :pz 0.1437
|
||
5 N :pz -0.4606
|
||
6 N :dxx -0.5746
|
||
7 N :dyy -0.5746
|
||
8 N :dzz -0.6463
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6638 -1.0436 0.0951
|
||
2 N :px 0.1483 1.4213 -0.2965
|
||
3 N :dxz 0.0096 0.0279 0.7886
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6638 -1.0436 0.0951
|
||
2 N :py 0.1483 1.4213 -0.2965
|
||
3 N :dyz 0.0096 0.0279 0.7886
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7162
|
||
|
||
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 09:13:01 2019
|
||
Host name : nazare077.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 -15.7968
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7962
|
||
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 : -109.1393325986344252
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1370249768920786
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1681427435420488
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1770283594574948
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1773272006549576
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1774282376567555
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1774200131809209
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1774212390335634
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1774221375695646
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1774219281010403
|
||
Iter. 10: Coupled cluster CC2 energy : -109.1774219796271836
|
||
Iter. 11: Coupled cluster CC2 energy : -109.1774219564027533
|
||
Iter. 12: Coupled cluster CC2 energy : -109.1774219550326990
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.177421955033
|
||
Final 2-norm of the CC vector function: 2.73038929D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
|
||
Total MP2 energy: -109.1393325986
|
||
|
||
Total CC2 energy: -109.1774219550
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.531
|
||
Start vector guessed from diagonal
|
||
... selected element no.962
|
||
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 0.6464185595 17.5899437823
|
||
2 0.7968651046 21.6838025237
|
||
3 0.8326053125 22.6563430538
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.531003395558599
|
||
@@ 1 2 -108.380556850470740
|
||
@@ 1 3 -108.344816642529679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5903 %
|
||
|
||
Double Excitation Contribution : 15.4097 %
|
||
|
||
||T1||/||T2|| : 2.3429
|
||
|
||
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 | | -0.911520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.080419 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.115967 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.116246 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.190966 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.116250 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.190976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.183946
|
||
|
||
Printed all double excitations greater than 0.078510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.5016 %
|
||
|
||
Double Excitation Contribution : 66.4984 %
|
||
|
||
||T1||/||T2|| : 0.7098
|
||
|
||
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 | | 0.386390 |
|
||
| 3 3 | 1 1 | 13 | | 0.386371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.354866 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.612414 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.354850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.115761
|
||
|
||
Printed all double excitations greater than 0.163093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.4744 %
|
||
|
||
Double Excitation Contribution : 64.5256 %
|
||
|
||
||T1||/||T2|| : 0.7415
|
||
|
||
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 | | 0.417546 |
|
||
| 3 3 | 1 1 | 13 | | -0.417532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.549995 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.549977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.119121
|
||
|
||
Printed all double excitations greater than 0.160656
|
||
|
||
--------------------------
|
||
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 0.5885995742 16.0166091605
|
||
2 0.8372489228 22.7827021168
|
||
3 0.8409481635 22.8833635768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.588822380791385
|
||
@@ 1 2 -108.340173032264602
|
||
@@ 1 3 -108.336473791562639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5173 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4727 % / 3.0100 %
|
||
|
||
||T1||/||T2|| : 4.6161
|
||
|
||
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 | | 0.967713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.058614 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.068135 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.086650 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.058614 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.068135 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.086650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
|
||
Printed all double excitations greater than 0.042345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.6230 %
|
||
|
||
Double Excitation Contribution (+/-): 36.3911 % / 0.9860 %
|
||
|
||
||T1||/||T2|| : 1.2944
|
||
|
||
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 | | -0.539790 |
|
||
| 3 3 | 1 1 | 13 | | -0.539790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.594682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.158269
|
||
|
||
|
||
Printed all double excitations greater than 0.122274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6358 % / 44.8859 %
|
||
|
||
||T1||/||T2|| : 1.0940
|
||
|
||
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 | | -0.517873 |
|
||
| 3 3 | 1 1 | 13 | | 0.517873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.658094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.147619
|
||
|
||
|
||
Printed all double excitations greater than 0.134939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4705273631 12.8037008584
|
||
2 0.9239206935 25.1411609710
|
||
3 0.9988250996 27.1794135440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.706894591939971
|
||
@@ 2 2 -108.253501261508532
|
||
@@ 2 3 -108.178596855423962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4899 %
|
||
|
||
Double Excitation Contribution : 20.5101 %
|
||
|
||
||T1||/||T2|| : 1.9687
|
||
|
||
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 | | 0.880442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.121271 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.258422 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212880 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.162220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.178314
|
||
|
||
Printed all double excitations greater than 0.090576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.4421 %
|
||
|
||
Double Excitation Contribution : 32.5579 %
|
||
|
||
||T1||/||T2|| : 1.4393
|
||
|
||
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 | | -0.757979 |
|
||
| 6 5 | 1 1 | 11 | | 0.308071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365942 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.341218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.164246
|
||
|
||
Printed all double excitations greater than 0.114119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3238 %
|
||
|
||
Double Excitation Contribution : 95.6762 %
|
||
|
||
||T1||/||T2|| : 0.2126
|
||
|
||
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 | | 0.201984 |
|
||
| 1 2 | 2 1 | 6 | | 0.047252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.393719 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.317444 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.826501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.041587
|
||
|
||
Printed all double excitations greater than 0.195628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.***
|
||
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 0.3990490918 10.8586781543
|
||
2 0.8918601658 24.2687496327
|
||
3 0.9926405824 27.0111242694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.778372863281803
|
||
@@ 2 2 -108.285561789250551
|
||
@@ 2 3 -108.184781372656190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5862 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1116 % / 3.3022 %
|
||
|
||
||T1||/||T2|| : 4.6536
|
||
|
||
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 | | 0.971099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.061552 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059679 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075985 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.074868 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195536
|
||
|
||
|
||
Printed all double excitations greater than 0.042018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.9535 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8794 % / 14.1671 %
|
||
|
||
||T1||/||T2|| : 2.0616
|
||
|
||
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 | | 0.850187 |
|
||
| 6 5 | 1 1 | 11 | | -0.242684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.284127 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.206720 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.204380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.179948
|
||
|
||
|
||
Printed all double excitations greater than 0.087285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5749 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0513 % / 11.3738 %
|
||
|
||
||T1||/||T2|| : 2.6549
|
||
|
||
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 | | 0.928341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.187446 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084159 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.229118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.187163
|
||
|
||
|
||
Printed all double excitations greater than 0.070498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.446
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4705275743 12.8037066061
|
||
2 0.9239208033 25.1411639586
|
||
3 0.9988250402 27.1794119286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.706894380716591
|
||
@@ 3 2 -108.253501151717330
|
||
@@ 3 3 -108.178596914788969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4899 %
|
||
|
||
Double Excitation Contribution : 20.5101 %
|
||
|
||
||T1||/||T2|| : 1.9687
|
||
|
||
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 | | 0.880442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.162223 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.126391 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212880 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.121269 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.258422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.178314
|
||
|
||
Printed all double excitations greater than 0.090576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.4422 %
|
||
|
||
Double Excitation Contribution : 32.5578 %
|
||
|
||
||T1||/||T2|| : 1.4393
|
||
|
||
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 | | 0.757980 |
|
||
| 7 5 | 1 1 | 11 | | -0.308072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.341218 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.365942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.164246
|
||
|
||
Printed all double excitations greater than 0.114119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3258 %
|
||
|
||
Double Excitation Contribution : 95.6742 %
|
||
|
||
||T1||/||T2|| : 0.2126
|
||
|
||
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 | | -0.202033 |
|
||
| 1 3 | 2 1 | 7 | | -0.047253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.317424 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.393638 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.826527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.041597
|
||
|
||
Printed all double excitations greater than 0.195626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.743
|
||
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 0.3990497106 10.8586949927
|
||
2 0.8918608710 24.2687688214
|
||
3 0.9926401846 27.0111134458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.778372244479542
|
||
@@ 3 2 -108.285561084075511
|
||
@@ 3 3 -108.184781770416890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5862 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1116 % / 3.3022 %
|
||
|
||
||T1||/||T2|| : 4.6536
|
||
|
||
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 | | 0.971099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.059681 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095898 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.061549 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.075985 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.074869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.195536
|
||
|
||
|
||
Printed all double excitations greater than 0.042018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.9537 %
|
||
|
||
Double Excitation Contribution (+/-): 4.8770 % / 14.1693 %
|
||
|
||
||T1||/||T2|| : 2.0616
|
||
|
||
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 | | 0.850186 |
|
||
| 7 5 | 1 1 | 11 | | -0.242693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.204432 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.284124 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.206663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.179949
|
||
|
||
|
||
Printed all double excitations greater than 0.087284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5744 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0466 % / 11.3790 %
|
||
|
||
||T1||/||T2|| : 2.6548
|
||
|
||
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 | | -0.928339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.084543 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.187442 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.229128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.187162
|
||
|
||
|
||
Printed all double excitations greater than 0.070500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.600
|
||
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 0.8326044456 22.6563194633
|
||
2 0.8398201292 22.8526682039
|
||
3 0.9085493023 24.7228841379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.344817509465258
|
||
@@ 4 2 -108.337601825795318
|
||
@@ 4 3 -108.268872652759086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0560 %
|
||
|
||
Double Excitation Contribution : 77.9440 %
|
||
|
||
||T1||/||T2|| : 0.5320
|
||
|
||
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 | | 0.329229 |
|
||
| 3 2 | 1 1 | 3 | | 0.329237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.403847 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.463488 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.463480 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.403839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.093928
|
||
|
||
Printed all double excitations greater than 0.176572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2160 %
|
||
|
||
Double Excitation Contribution : 78.7840 %
|
||
|
||
||T1||/||T2|| : 0.5189
|
||
|
||
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 | | 0.322901 |
|
||
| 3 2 | 1 1 | 3 | | -0.322897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.437681 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.437680 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437687 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.437687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.092122
|
||
|
||
Printed all double excitations greater than 0.177521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7229 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 | 0.534338 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.471082 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.463628 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.526890 |
|
||
+=============================================================================+
|
||
|
||
|
||
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 0.8388488231 22.8262376191
|
||
2 0.8409478145 22.8833540801
|
||
3 0.9085483544 24.7228583445
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.338573131946731
|
||
@@ 4 2 -108.336474140563269
|
||
@@ 4 3 -108.268873600649215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.7028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6112 % / 47.6860 %
|
||
|
||
||T1||/||T2|| : 1.0347
|
||
|
||
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 | | 0.504093 |
|
||
| 3 2 | 1 1 | 3 | | -0.504147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.287045 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.386524 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.386488 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.287015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.143809
|
||
|
||
|
||
Printed all double excitations greater than 0.138992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6359 % / 44.8854 %
|
||
|
||
||T1||/||T2|| : 1.0940
|
||
|
||
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 | | 0.517885 |
|
||
| 3 2 | 1 1 | 3 | | 0.517865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.302789 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.355290 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.355305 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.302801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.147619
|
||
|
||
|
||
Printed all double excitations greater than 0.134939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0019
|
||
|
||
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 | | -0.000661 |
|
||
| 2 3 | 2 1 | 6 | | -0.001174 |
|
||
| 3 2 | 1 1 | 3 | | 0.000664 |
|
||
| 3 2 | 2 1 | 4 | | 0.001178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.564001 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.429662 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.427153 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.561098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000382
|
||
|
||
|
||
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. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
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 0.2809094526 7.6439350433
|
||
2 0.3652341013 9.9385254558
|
||
3 0.5567638003 15.1503136828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.896512502420109
|
||
@@ 5 2 -108.812187853778298
|
||
@@ 5 3 -108.620658154781665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3737 %
|
||
|
||
Double Excitation Contribution : 2.6263 %
|
||
|
||
||T1||/||T2|| : 6.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695365 |
|
||
| 7 3 | 1 1 | 16 | | -0.695365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.037572 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045573 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.032473 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.032473 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045573 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.037572 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047534 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.047534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.197356
|
||
|
||
Printed all double excitations greater than 0.032412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3450 %
|
||
|
||
Double Excitation Contribution : 3.6550 %
|
||
|
||
||T1||/||T2|| : 5.1342
|
||
|
||
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 | | 0.650932 |
|
||
| 6 2 | 1 1 | 13 | | -0.513567 |
|
||
| 7 3 | 1 1 | 16 | | -0.513567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.064692 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.066989 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.066989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.196311
|
||
|
||
Printed all double excitations greater than 0.038236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2842 %
|
||
|
||
Double Excitation Contribution : 6.7158 %
|
||
|
||
||T1||/||T2|| : 3.7270
|
||
|
||
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 | | 0.233214 |
|
||
| 5 1 | 1 2 | 7 | | 0.811806 |
|
||
| 6 2 | 1 1 | 13 | | 0.310886 |
|
||
| 7 3 | 1 1 | 16 | | 0.310886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.116759 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.114552 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.114552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.193168
|
||
|
||
Printed all double excitations greater than 0.051830
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
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 0.1532468713 4.1700594937
|
||
2 0.2043632835 5.5610078250
|
||
3 0.3744101261 10.1882177942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.024175083742279
|
||
@@ 5 2 -108.973058671560651
|
||
@@ 5 3 -108.803011828902555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.3682 %
|
||
|
||
||T1||/||T2|| : 13.1683
|
||
|
||
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 | | 0.696576 |
|
||
| 7 3 | 1 1 | 16 | | 0.696576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017292 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.015412 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017020 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.015412 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017292 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199426
|
||
|
||
|
||
Printed all double excitations greater than 0.015144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 0.4481 %
|
||
|
||
||T1||/||T2|| : 12.8534
|
||
|
||
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 | | -0.700922 |
|
||
| 7 3 | 1 1 | 16 | | 0.700922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.017775 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019102 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019102 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.015513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4591 % / 0.9117 %
|
||
|
||
||T1||/||T2|| : 8.4823
|
||
|
||
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 | | 0.979913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045025 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045025 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037124 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198624
|
||
|
||
|
||
Printed all double excitations greater than 0.023416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2436145043 6.6290878751
|
||
2 0.4588574002 12.4861450157
|
||
3 0.7142260198 19.4350786382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.933807450750351
|
||
@@ 6 2 -108.718564554784663
|
||
@@ 6 3 -108.463195935207779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1644 %
|
||
|
||
Double Excitation Contribution : 5.8356 %
|
||
|
||
||T1||/||T2|| : 4.0170
|
||
|
||
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 | | 0.963458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129332 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.050741 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5563 %
|
||
|
||
Double Excitation Contribution : 2.4437 %
|
||
|
||
||T1||/||T2|| : 6.3184
|
||
|
||
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 | | 0.979089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 |
|
||
| 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.032271 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043037 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039498 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.036836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
Printed all double excitations greater than 0.031264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2718 %
|
||
|
||
Double Excitation Contribution : 18.7282 %
|
||
|
||
||T1||/||T2|| : 2.0832
|
||
|
||
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 | | 0.867091 |
|
||
| 6 1 | 1 2 | 4 | | -0.184834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.300151 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.206613 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.180302
|
||
|
||
Printed all double excitations greater than 0.086552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2052926948 5.5862983929
|
||
2 0.4094003727 11.1403508380
|
||
3 0.6925487700 18.8452106648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.972129260261156
|
||
@@ 6 2 -108.768021582305565
|
||
@@ 6 3 -108.484873185025307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5032 % / 1.0832 %
|
||
|
||
||T1||/||T2|| : 7.8762
|
||
|
||
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 | | 0.982395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041269 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028939 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052728 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.5298 %
|
||
|
||
||T1||/||T2|| : 12.0203
|
||
|
||
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 | | 0.982467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017741 |
|
||
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6177 % / 2.8852 %
|
||
|
||
||T1||/||T2|| : 5.2486
|
||
|
||
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 | | 0.953345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.054824 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.106250 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.054517 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196466
|
||
|
||
|
||
Printed all double excitations greater than 0.037432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2436145043 6.6290878751
|
||
2 0.4588574002 12.4861450157
|
||
3 0.7142260198 19.4350786382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.933807450750351
|
||
@@ 7 2 -108.718564554784649
|
||
@@ 7 3 -108.463195935207779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1644 %
|
||
|
||
Double Excitation Contribution : 5.8356 %
|
||
|
||
||T1||/||T2|| : 4.0170
|
||
|
||
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 | | 0.963458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.091516 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107678 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.050741 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5563 %
|
||
|
||
Double Excitation Contribution : 2.4437 %
|
||
|
||
||T1||/||T2|| : 6.3184
|
||
|
||
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 | | 0.979089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.035572 |
|
||
| 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.032271 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.036836 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043037 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
Printed all double excitations greater than 0.031264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2718 %
|
||
|
||
Double Excitation Contribution : 18.7282 %
|
||
|
||
||T1||/||T2|| : 2.0832
|
||
|
||
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 | | 0.867091 |
|
||
| 7 1 | 1 2 | 4 | | -0.184834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.104646 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.206613 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.300151 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.180302
|
||
|
||
Printed all double excitations greater than 0.086552
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2052926948 5.5862983929
|
||
2 0.4094003727 11.1403508380
|
||
3 0.6925487700 18.8452106648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.972129260261156
|
||
@@ 7 2 -108.768021582305565
|
||
@@ 7 3 -108.484873185025307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5032 % / 1.0832 %
|
||
|
||
||T1||/||T2|| : 7.8762
|
||
|
||
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 | | 0.982395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.033954 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031889 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041426 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052728 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028939 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.5298 %
|
||
|
||
||T1||/||T2|| : 12.0203
|
||
|
||
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 | | 0.982467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018174 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199311
|
||
|
||
|
||
Printed all double excitations greater than 0.016581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6177 % / 2.8852 %
|
||
|
||
||T1||/||T2|| : 5.2486
|
||
|
||
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 | | 0.953345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.058584 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.054517 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.106250 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.054824 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196466
|
||
|
||
|
||
Printed all double excitations greater than 0.037432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
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 0.2501220340 6.8061667671
|
||
2 0.2809093878 7.6439332797
|
||
3 1.1183482926 30.4318050713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.927299921012477
|
||
@@ 8 2 -108.896512567230317
|
||
@@ 8 3 -108.059073662401659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9535 %
|
||
|
||
Double Excitation Contribution : 2.0465 %
|
||
|
||
||T1||/||T2|| : 6.9185
|
||
|
||
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 | | 0.696917 |
|
||
| 7 2 | 1 1 | 3 | | -0.696916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038922 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.037319 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.037319 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
Printed all double excitations greater than 0.028611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3736 %
|
||
|
||
Double Excitation Contribution : 2.6264 %
|
||
|
||
||T1||/||T2|| : 6.0890
|
||
|
||
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 | | 0.695365 |
|
||
| 7 2 | 1 1 | 3 | | 0.695364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.036256 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041794 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.041794 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036256 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047534 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.197356
|
||
|
||
Printed all double excitations greater than 0.032412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0299 %
|
||
|
||
Double Excitation Contribution : 11.9701 %
|
||
|
||
||T1||/||T2|| : 2.7119
|
||
|
||
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 | | 0.660258 |
|
||
| 7 2 | 2 1 | 4 | | 0.660227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.120467 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.140175 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.140168 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.120473 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.073128 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.073130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.187649
|
||
|
||
Printed all double excitations greater than 0.069196
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
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 0.2043548797 5.5607791480
|
||
2 0.2445010713 6.6532125918
|
||
3 1.1127152331 30.2785217234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.973067075283268
|
||
@@ 8 2 -108.932920883698841
|
||
@@ 8 3 -108.064706721961926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1537 % / 0.4483 %
|
||
|
||
||T1||/||T2|| : 12.8497
|
||
|
||
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 | | 0.700921 |
|
||
| 7 2 | 1 1 | 3 | | 0.700921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017079 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.019814 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.019814 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199397
|
||
|
||
|
||
Printed all double excitations greater than 0.015518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1877 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1829 % / 0.6294 %
|
||
|
||
||T1||/||T2|| : 11.0500
|
||
|
||
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 | | 0.701210 |
|
||
| 7 2 | 1 1 | 3 | | -0.701210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022331 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022331 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023486 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6359 % / 2.5689 %
|
||
|
||
||T1||/||T2|| : 5.4957
|
||
|
||
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 | | 0.691232 |
|
||
| 7 2 | 2 1 | 4 | | 0.691232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.054918 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.065072 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.065072 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.054918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.196769
|
||
|
||
|
||
Printed all double excitations greater than 0.035804
|
||
|
||
|
||
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 : -109.1774219550326990
|
||
Iter. 1: Coupled cluster CCSD energy : -108.9229533253399040
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0231722980043259
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0302887675092904
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0404389401045933
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0435122815611351
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0443816220988111
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0446671521990680
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0447204390361975
|
||
Iter. 9: Coupled cluster CCSD energy : -109.0447086097976097
|
||
Iter. 10: Coupled cluster CCSD energy : -109.0447137179276496
|
||
Iter. 11: Coupled cluster CCSD energy : -109.0447074116783455
|
||
Iter. 12: Coupled cluster CCSD energy : -109.0447078740507010
|
||
Iter. 13: Coupled cluster CCSD energy : -109.0447067743546796
|
||
Iter. 14: Coupled cluster CCSD energy : -109.0447063268607337
|
||
Iter. 15: Coupled cluster CCSD energy : -109.0447060196289897
|
||
Iter. 16: Coupled cluster CCSD energy : -109.0447060159608981
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.044706015961
|
||
Final 2-norm of the CC vector function: 1.46953290D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
|
||
Total RSTAR energy: -109.1774219550
|
||
|
||
Total CCSD energy: -109.0447060160
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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
|
||
2 4.12044113D-01 7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 4.12044113D-01-7.21307381D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.26687541
|
||
2 0.41204411
|
||
3 0.41204411
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 7.213074D-04
|
||
3 -7.213074D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 4.11079810D-01 3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 4.11079810D-01-3.45671017D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.26687542
|
||
2 0.41107981
|
||
3 0.41107981
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 3.456710D-04
|
||
3 -3.456710D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2668759704 7.2620645666
|
||
2 0.3343439033 9.0979604098
|
||
3 0.4106974768 11.1756468349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.777830045575485
|
||
@@ 1 2 -108.710362112704345
|
||
@@ 1 3 -108.634008539173109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5478 %
|
||
|
||
Double Excitation Contribution : 99.4522 %
|
||
|
||
||T1||/||T2|| : 0.0742
|
||
|
||
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 | | 0.047099 |
|
||
| 3 3 | 1 1 | 13 | | 0.047098 |
|
||
| 5 5 | 1 1 | 15 | | -0.026067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.400820 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.400819 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.755274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.014802
|
||
|
||
Printed all double excitations greater than 0.199451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0980 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 | -0.285518 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571042 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285530 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285522 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571039 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
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 : 11.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1907 %
|
||
|
||
Double Excitation Contribution : 99.8093 %
|
||
|
||
||T1||/||T2|| : 0.0437
|
||
|
||
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 | | -0.030046 |
|
||
| 3 3 | 1 1 | 13 | | 0.030047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.688200 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.688195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.008733
|
||
|
||
Printed all double excitations greater than 0.199809
|
||
|
||
--------------------------
|
||
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
|
||
2 5.99545202D-01 1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 5.99545202D-01-1.92630244D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.55284677
|
||
2 0.59954520
|
||
3 0.59954520
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00192630
|
||
3 -0.00192630
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2658135690 7.2331551532
|
||
2 0.4548734016 12.3777348978
|
||
3 0.4632688228 12.6061859295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.778892447002434
|
||
@@ 1 2 -108.589832614362194
|
||
@@ 1 3 -108.581437193167602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0442 % / 99.8686 %
|
||
|
||
||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 | | 0.020444 |
|
||
| 3 3 | 1 1 | 13 | | -0.020444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.984684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.005904
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0067 % / 84.2183 %
|
||
|
||
||T1||/||T2|| : 0.1689
|
||
|
||
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 | | 0.114915 |
|
||
| 3 3 | 1 1 | 13 | | -0.114915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.241268 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204064 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.241268 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.204064 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.863300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.033317
|
||
|
||
|
||
Printed all double excitations greater than 0.197205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 72.4025 % / 21.6902 %
|
||
|
||
||T1||/||T2|| : 0.2506
|
||
|
||
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 | | 0.061631 |
|
||
| 3 3 | 1 1 | 13 | | 0.061631 |
|
||
| 5 5 | 1 1 | 15 | | 0.222793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.244216 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.307512 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.244216 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.307512 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.771331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.048610
|
||
|
||
|
||
Printed all double excitations greater than 0.194003
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 5.85241696D-01 2.44275130D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.38571971
|
||
2 0.47463144
|
||
3 0.58524170
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.02442751
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3612480922 9.8300606322
|
||
2 0.4654202427 12.6647290425
|
||
3 0.5033623682 13.6971867975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.683457923752357
|
||
@@ 2 2 -108.579285773287651
|
||
@@ 2 3 -108.541343647775719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8531 %
|
||
|
||
Double Excitation Contribution : 79.1469 %
|
||
|
||
||T1||/||T2|| : 0.5133
|
||
|
||
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 | | 0.448186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.671973 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.191557 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.513524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.091330
|
||
|
||
Printed all double excitations greater than 0.177929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3536 %
|
||
|
||
Double Excitation Contribution : 89.6464 %
|
||
|
||
||T1||/||T2|| : 0.3398
|
||
|
||
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 | | 0.317692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.277392 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.790277 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.353314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.064354
|
||
|
||
Printed all double excitations greater than 0.189364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0327 %
|
||
|
||
Double Excitation Contribution : 44.9673 %
|
||
|
||
||T1||/||T2|| : 1.1063
|
||
|
||
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 | | 0.736728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153730 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.336355 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.262415 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.227712 |
|
||
| 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.214562 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.210030 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.148368
|
||
|
||
Printed all double excitations greater than 0.134115
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3346833668 9.1071976817
|
||
2 0.3650373302 9.9331710423
|
||
3 0.3926332840 10.6840951449
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.710022649198322
|
||
@@ 2 2 -108.679668685788741
|
||
@@ 2 3 -108.652072731948763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0518 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6088 % / 91.3394 %
|
||
|
||
||T1||/||T2|| : 0.1031
|
||
|
||
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 | | -0.095556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.635180 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.268533 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.020511
|
||
|
||
|
||
Printed all double excitations greater than 0.198945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6420 %
|
||
|
||
Double Excitation Contribution (+/-): 5.7382 % / 16.6198 %
|
||
|
||
||T1||/||T2|| : 1.8635
|
||
|
||
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 | | 0.874700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.166803 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.234630 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.304998 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.165813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.176229
|
||
|
||
|
||
Printed all double excitations greater than 0.094568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0996 % / 99.7686 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.025664 |
|
||
| 4 3 | 1 1 | 10 | | -0.025668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492289 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492271 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492291 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.007259
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 5.85244813D-01 2.44246845D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.38572096
|
||
2 0.47462837
|
||
3 0.58524481
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.02442468
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3612480827 9.8300603746
|
||
2 0.4654202348 12.6647288274
|
||
3 0.5033627781 13.6971979508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.683457933220538
|
||
@@ 3 2 -108.579285781191871
|
||
@@ 3 3 -108.541343237901174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8531 %
|
||
|
||
Double Excitation Contribution : 79.1469 %
|
||
|
||
||T1||/||T2|| : 0.5133
|
||
|
||
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 | | 0.448186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.191563 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.671967 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.513530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.091330
|
||
|
||
Printed all double excitations greater than 0.177929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.3537 %
|
||
|
||
Double Excitation Contribution : 89.6463 %
|
||
|
||
||T1||/||T2|| : 0.3398
|
||
|
||
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 | | -0.317692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.277365 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.353288 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.790303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.064354
|
||
|
||
Printed all double excitations greater than 0.189364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0319 %
|
||
|
||
Double Excitation Contribution : 44.9681 %
|
||
|
||
||T1||/||T2|| : 1.1063
|
||
|
||
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 | | 0.736723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.227704 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.153728 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.262187 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.336337 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.158201 |
|
||
| 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.214600 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.210253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.148367
|
||
|
||
Printed all double excitations greater than 0.134116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3346833777 9.1071979796
|
||
2 0.3650371563 9.9331663096
|
||
3 0.4154573824 11.3051704546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.710022638248034
|
||
@@ 3 2 -108.679668859710333
|
||
@@ 3 3 -108.629248633588503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0518 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6088 % / 91.3394 %
|
||
|
||
||T1||/||T2|| : 0.1031
|
||
|
||
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 | | -0.095556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.635183 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.268533 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.020511
|
||
|
||
|
||
Printed all double excitations greater than 0.198945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6423 %
|
||
|
||
Double Excitation Contribution (+/-): 5.7381 % / 16.6196 %
|
||
|
||
||T1||/||T2|| : 1.8635
|
||
|
||
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 | | 0.874701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.304993 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.166807 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.234629 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.165815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.176230
|
||
|
||
|
||
Printed all double excitations greater than 0.094568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.7601 %
|
||
|
||
Double Excitation Contribution (+/-): 16.3436 % / 15.8964 %
|
||
|
||
||T1||/||T2|| : 1.4497
|
||
|
||
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 | | 0.817089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.283203 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.397592 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.193106 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.123991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.164633
|
||
|
||
|
||
Printed all double excitations greater than 0.113560
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3343439726 9.0979622979
|
||
2 0.4106975129 11.1756478179
|
||
3 0.4115843125 11.1997788615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.710362043316351
|
||
@@ 4 2 -108.634008503048065
|
||
@@ 4 3 -108.633121703487376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0980 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 | -0.495762 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495764 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
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 : 11.1756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0958 %
|
||
|
||
Double Excitation Contribution : 99.9042 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
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 | | -0.021296 |
|
||
| 3 2 | 1 1 | 3 | | -0.021296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.421322 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.558365 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.558366 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.421322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.006190
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4175 %
|
||
|
||
Double Excitation Contribution : 98.5825 %
|
||
|
||
||T1||/||T2|| : 0.1199
|
||
|
||
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 | | 0.081993 |
|
||
| 3 2 | 1 1 | 3 | | 0.081993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213813 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.534469 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.377742 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.377743 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.534468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.023812
|
||
|
||
Printed all double excitations greater than 0.198577
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2658135928 7.2331558017
|
||
2 0.3262650254 8.8781229616
|
||
3 0.4332632438 11.7896925912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.778892423167179
|
||
@@ 4 2 -108.718440990519568
|
||
@@ 4 3 -108.611442772156991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0443 % / 99.8686 %
|
||
|
||
||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 | | -0.020444 |
|
||
| 3 2 | 1 1 | 3 | | -0.020444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491759 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492925 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.492925 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.005904
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 99.6027 %
|
||
|
||
||T1||/||T2|| : 0.0543
|
||
|
||
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 | | -0.037941 |
|
||
| 3 2 | 1 1 | 3 | | 0.037941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488569 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.494591 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.494591 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.488568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.010839
|
||
|
||
|
||
Printed all double excitations greater than 0.199706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4085 %
|
||
|
||
Double Excitation Contribution (+/-): 9.2822 % / 87.3093 %
|
||
|
||
||T1||/||T2|| : 0.1878
|
||
|
||
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 | | 0.126689 |
|
||
| 3 2 | 1 1 | 3 | | -0.126689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310485 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.414391 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.201049 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.415029 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.415028 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.201049 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.414391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.036924
|
||
|
||
|
||
Printed all double excitations greater than 0.196562
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2077726916 5.6537825385
|
||
2 0.3205913757 8.7237350993
|
||
3 0.6332401877 17.2313420446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.836933324397080
|
||
@@ 5 2 -108.724114640233964
|
||
@@ 5 3 -108.411465828265335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6571 %
|
||
|
||
Double Excitation Contribution : 4.3429 %
|
||
|
||
||T1||/||T2|| : 4.6932
|
||
|
||
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 | | 0.688428 |
|
||
| 7 3 | 1 1 | 16 | | -0.688428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.083754 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.083754 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064684 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
Printed all double excitations greater than 0.041679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7084 %
|
||
|
||
Double Excitation Contribution : 4.2916 %
|
||
|
||
||T1||/||T2|| : 4.7225
|
||
|
||
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 | | 0.696568 |
|
||
| 6 2 | 1 1 | 13 | | -0.478069 |
|
||
| 7 3 | 1 1 | 16 | | -0.478069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.072160 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048889 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.048722 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.048722 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048889 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050202 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.050202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195661
|
||
|
||
Printed all double excitations greater than 0.041432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6810 %
|
||
|
||
Double Excitation Contribution : 10.3190 %
|
||
|
||
||T1||/||T2|| : 2.9480
|
||
|
||
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 | | 0.327213 |
|
||
| 5 1 | 1 2 | 7 | | 0.655672 |
|
||
| 6 2 | 1 1 | 13 | | 0.389374 |
|
||
| 7 3 | 1 1 | 16 | | 0.389374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.127259 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.109991 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.109991 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.124105 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.124105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.189400
|
||
|
||
Printed all double excitations greater than 0.064247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0432968325 1.1781667437
|
||
2 0.1233473183 3.3564512691
|
||
3 0.3235226069 8.8034979579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.001409183481670
|
||
@@ 5 2 -108.921358697674904
|
||
@@ 5 3 -108.721183409025627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 0.3485 %
|
||
|
||
||T1||/||T2|| : 14.3336
|
||
|
||
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 | | 0.696226 |
|
||
| 7 3 | 1 1 | 16 | | 0.696226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005880 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004276 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003095 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003095 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005880 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004276 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007068 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007068 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009260 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004528 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009260 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004528 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004530 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002808 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003990 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005692 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005113 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003835 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006266 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005158 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004083 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003937 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003357 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003835 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010180 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005158 |
|
||
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003433 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004886 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006266 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005370 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004530 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002808 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003990 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005692 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005113 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010802 |
|
||
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003433 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003597 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005370 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005973 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005973 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004083 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003937 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003357 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.002958 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007599 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002894 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003317 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004600 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002845 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004600 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011290 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006491 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011290 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004063 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003202 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002803 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003322 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005400 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003678 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008226 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006485 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002969 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005320 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003111 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012136 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013278 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002867 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004487 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012136 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002969 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003152 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007900 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004354 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.002958 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007599 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011290 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002894 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004600 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002845 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003317 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011290 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006491 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004063 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003202 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002803 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004600 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003322 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005400 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003678 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008226 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005320 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006485 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012136 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002969 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013278 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002867 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003111 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012136 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002969 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007900 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004487 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003152 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004354 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010180 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004886 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003597 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199515
|
||
|
||
|
||
Printed all double excitations greater than 0.002784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 0.5034 %
|
||
|
||
||T1||/||T2|| : 13.1426
|
||
|
||
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 | | -0.700923 |
|
||
| 7 3 | 1 1 | 16 | | 0.700923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.022614 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.022614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.015174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1503 % / 0.8643 %
|
||
|
||
||T1||/||T2|| : 9.8772
|
||
|
||
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 | | 0.977623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034988 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2010254740 5.4701814086
|
||
2 0.3834883971 10.4352501136
|
||
3 0.5994654012 16.3122833532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.843680541976866
|
||
@@ 6 2 -108.661217618858885
|
||
@@ 6 3 -108.445240614739646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5184 %
|
||
|
||
Double Excitation Contribution : 5.4816 %
|
||
|
||
||T1||/||T2|| : 4.1525
|
||
|
||
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 | | 0.966880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129747 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.072171 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194441
|
||
|
||
Printed all double excitations greater than 0.046826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1640 %
|
||
|
||
Double Excitation Contribution : 3.8360 %
|
||
|
||
||T1||/||T2|| : 5.0069
|
||
|
||
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 | | 0.970128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.039625 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.065158 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.052684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196127
|
||
|
||
Printed all double excitations greater than 0.039171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.3355 %
|
||
|
||
Double Excitation Contribution : 49.6645 %
|
||
|
||
||T1||/||T2|| : 1.0067
|
||
|
||
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 | | 0.684826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.527189 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189123 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.141895
|
||
|
||
Printed all double excitations greater than 0.140946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1540486918 4.1918781402
|
||
2 0.3308267705 9.0022543588
|
||
3 0.6117564550 16.6467399401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.890657324139454
|
||
@@ 6 2 -108.713879245468931
|
||
@@ 6 3 -108.432949560953716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 0.9513 %
|
||
|
||
||T1||/||T2|| : 9.4929
|
||
|
||
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 | | 0.986014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030057 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028202 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0899 % / 0.7605 %
|
||
|
||
||T1||/||T2|| : 10.7973
|
||
|
||
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 | | 0.981579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.025672 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.019904 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.018885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2044 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1832 % / 23.6124 %
|
||
|
||
||T1||/||T2|| : 1.7415
|
||
|
||
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 | | 0.851652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.218888 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.116063 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.375987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.173441
|
||
|
||
|
||
Printed all double excitations greater than 0.099590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2010254740 5.4701814086
|
||
2 0.3834883971 10.4352501136
|
||
3 0.5994654012 16.3122833532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.843680541976866
|
||
@@ 7 2 -108.661217618858885
|
||
@@ 7 3 -108.445240614739646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5184 %
|
||
|
||
Double Excitation Contribution : 5.4816 %
|
||
|
||
||T1||/||T2|| : 4.1525
|
||
|
||
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 | | 0.966880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074085 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.072171 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129747 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194441
|
||
|
||
Printed all double excitations greater than 0.046826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1640 %
|
||
|
||
Double Excitation Contribution : 3.8360 %
|
||
|
||
||T1||/||T2|| : 5.0069
|
||
|
||
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 | | 0.970128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.045813 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.039625 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.065158 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.052684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196127
|
||
|
||
Printed all double excitations greater than 0.039171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.3355 %
|
||
|
||
Double Excitation Contribution : 49.6645 %
|
||
|
||
||T1||/||T2|| : 1.0067
|
||
|
||
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 | | 0.684826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189123 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.527189 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.141895
|
||
|
||
Printed all double excitations greater than 0.140946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1540486918 4.1918781402
|
||
2 0.3308267705 9.0022543588
|
||
3 0.6117564550 16.6467399401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.890657324139454
|
||
@@ 7 2 -108.713879245468931
|
||
@@ 7 3 -108.432949560953716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1462 % / 0.9513 %
|
||
|
||
||T1||/||T2|| : 9.4929
|
||
|
||
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 | | 0.986014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021374 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021687 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043119 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028202 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0899 % / 0.7605 %
|
||
|
||
||T1||/||T2|| : 10.7973
|
||
|
||
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 | | 0.981579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021913 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.025672 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.019904 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.018885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2044 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1832 % / 23.6124 %
|
||
|
||
||T1||/||T2|| : 1.7415
|
||
|
||
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 | | 0.851652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.116063 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.218888 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.375987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.173441
|
||
|
||
|
||
Printed all double excitations greater than 0.099590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1851451082 5.0380546733
|
||
2 0.2077728099 5.6537857583
|
||
3 0.9142019429 24.8767003151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.859560907781827
|
||
@@ 8 2 -108.836933206069247
|
||
@@ 8 3 -108.130504073012361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2140 %
|
||
|
||
Double Excitation Contribution : 2.7860 %
|
||
|
||
||T1||/||T2|| : 5.9071
|
||
|
||
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 | | 0.693816 |
|
||
| 7 2 | 1 1 | 3 | | -0.693816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.041076 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038087 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038087 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.041076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.197194
|
||
|
||
Printed all double excitations greater than 0.033382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6570 %
|
||
|
||
Double Excitation Contribution : 4.3430 %
|
||
|
||
||T1||/||T2|| : 4.6931
|
||
|
||
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 | | 0.688428 |
|
||
| 7 2 | 1 1 | 3 | | 0.688428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.043241 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047743 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047743 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043241 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.064680 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.064680 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.042416 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.042416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
Printed all double excitations greater than 0.041680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5327 %
|
||
|
||
Double Excitation Contribution : 99.4673 %
|
||
|
||
||T1||/||T2|| : 0.0732
|
||
|
||
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 | | 0.016891 |
|
||
| 7 2 | 1 1 | 3 | | 0.016880 |
|
||
| 8 1 | 1 2 | 2 | | 0.067224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.649855 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.650351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9221
|
||
|
||
Printed all single excitations greater than 0.014597
|
||
|
||
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 0.1233466276 3.3564324748
|
||
2 0.1629734275 4.4347325514
|
||
3 0.7202894863 19.6000739549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.921359388353068
|
||
@@ 8 2 -108.881732588474307
|
||
@@ 8 3 -108.324416529631790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 0.5034 %
|
||
|
||
||T1||/||T2|| : 13.1424
|
||
|
||
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 | | 0.700923 |
|
||
| 7 2 | 1 1 | 3 | | 0.700923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016681 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.015174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.8970 %
|
||
|
||
||T1||/||T2|| : 10.0328
|
||
|
||
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 | | 0.700262 |
|
||
| 7 2 | 1 1 | 3 | | -0.700262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021071 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021071 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031842 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199014
|
||
|
||
|
||
Printed all double excitations greater than 0.019836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4820 % / 98.0250 %
|
||
|
||
||T1||/||T2|| : 0.1231
|
||
|
||
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 | | 0.039838 |
|
||
| 8 1 | 1 2 | 2 | | -0.113603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.686466 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.686466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.024438
|
||
|
||
|
||
Printed all double excitations greater than 0.198501
|
||
|
||
|
||
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 : -109.0447060159608981
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0997488201636827
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0818884793938679
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0837089369142348
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0849473001425451
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0854987446248572
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0859244933145504
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0860885383598315
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0861098526928714
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0861102440939874
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0861098313380637
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0861103123158529
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0861102052535330
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0861103139021395
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0861103409852433
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0861103590299166
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0861103780672465
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0861103796324869
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.086110379632
|
||
Final 2-norm of the CC vector function: 6.40331096D-09
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
|
||
Total RSTAR energy: -109.0447060160
|
||
|
||
Total CC3 energy: -109.0861103796
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.410697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2139282885 5.8212848518
|
||
2 0.2918375297 7.9413031482
|
||
3 0.3495582061 9.5119626504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.872182091129119
|
||
@@ 1 2 -108.794272849907642
|
||
@@ 1 3 -108.736552173516088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4030 %
|
||
|
||
Double Excitation Contribution : 99.5970 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
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 | | 0.042157 |
|
||
| 3 3 | 1 1 | 13 | | 0.042157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403172 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206024 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403172 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.012696
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9413 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 | -0.285373 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570741 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285373 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285371 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570739 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
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 : 9.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3326 %
|
||
|
||
Double Excitation Contribution : 99.6674 %
|
||
|
||
||T1||/||T2|| : 0.0578
|
||
|
||
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 | | 0.038911 |
|
||
| 3 3 | 1 1 | 13 | | -0.038911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.359892 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.359891 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.545873 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.545875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.011535
|
||
|
||
Printed all double excitations greater than 0.199667
|
||
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= 0.349558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215595 5.866631
|
||
2 0.293333 7.981984
|
||
3 0.351747 9.571535
|
||
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= 0.351747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.215560 5.865691
|
||
2 0.293280 7.980551
|
||
3 0.351671 9.569464
|
||
|
||
Converged root to diff. 0.000076 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.734439047093858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4080 %
|
||
|
||
Double Excitation Contribution : 99.5920 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
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 | | 0.042385 |
|
||
| 3 3 | 1 1 | 13 | | 0.042385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403254 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206034 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403254 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.012775
|
||
|
||
Printed all double excitations greater than 0.199592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9806 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 | -0.285380 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570746 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285380 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285375 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570738 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
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 : 9.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3430 %
|
||
|
||
Double Excitation Contribution : 99.6570 %
|
||
|
||
||T1||/||T2|| : 0.0587
|
||
|
||
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 | | 0.039567 |
|
||
| 3 3 | 1 1 | 13 | | -0.039567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.360617 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.360617 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.546573 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.546574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.011713
|
||
|
||
Printed all double excitations greater than 0.199657
|
||
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= 0.293280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217080 5.907035
|
||
2 0.294654 8.017943
|
||
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= 0.294654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217044 5.906074
|
||
2 0.294622 8.017077
|
||
|
||
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 -108.791488221177303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4130 %
|
||
|
||
Double Excitation Contribution : 99.5870 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
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 | | 0.042615 |
|
||
| 3 3 | 1 1 | 13 | | 0.042615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403288 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206044 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403288 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.012854
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0171 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 | -0.285385 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.570751 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285385 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285379 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.570741 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
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= 0.217044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219027 5.960018
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218978 5.958699
|
||
|
||
Converged root to diff. 0.000048 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.867132215166052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4192 %
|
||
|
||
Double Excitation Contribution : 99.5808 %
|
||
|
||
||T1||/||T2|| : 0.0649
|
||
|
||
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 | | 0.042878 |
|
||
| 3 3 | 1 1 | 13 | | 0.042878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.403387 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.206057 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.403387 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.745781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.012949
|
||
|
||
Printed all double excitations greater than 0.199580
|
||
|
||
--------------------------
|
||
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= 0.463269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2152245457 5.8565578050
|
||
2 0.3891663552 10.5897552120
|
||
3 0.3938834495 10.7181138790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.870885833910862
|
||
@@ 1 2 -108.696944024467854
|
||
@@ 1 3 -108.692226930107608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8642 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
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 | | 0.021045 |
|
||
| 3 3 | 1 1 | 13 | | -0.021045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.006034
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1903 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7758 % / 85.0339 %
|
||
|
||
||T1||/||T2|| : 0.1098
|
||
|
||
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 | | 0.074215 |
|
||
| 3 3 | 1 1 | 13 | | -0.074215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.251305 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203615 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.251305 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203615 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.021821
|
||
|
||
|
||
Printed all double excitations greater than 0.198806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3628 %
|
||
|
||
Double Excitation Contribution (+/-): 68.5567 % / 27.0805 %
|
||
|
||
||T1||/||T2|| : 0.2136
|
||
|
||
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 | | 0.203597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252212 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.323048 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252212 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.323048 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.041775
|
||
|
||
|
||
Printed all double excitations greater than 0.195589
|
||
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= 0.393883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217148 5.908906
|
||
2 0.391698 10.658634
|
||
3 0.396627 10.792761
|
||
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= 0.396627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217074 5.906873
|
||
2 0.391600 10.655980
|
||
3 0.396521 10.789876
|
||
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= 0.396521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217076 5.906952
|
||
2 0.391604 10.656077
|
||
3 0.396525 10.789982
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.689585839584481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8644 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
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 | | 0.021037 |
|
||
| 3 3 | 1 1 | 13 | | -0.021037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006033
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2361 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7430 % / 85.0210 %
|
||
|
||
||T1||/||T2|| : 0.1119
|
||
|
||
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 | | 0.075701 |
|
||
| 3 3 | 1 1 | 13 | | -0.075701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250906 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203566 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250906 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203566 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.022236
|
||
|
||
|
||
Printed all double excitations greater than 0.198760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4287 %
|
||
|
||
Double Excitation Contribution (+/-): 68.5315 % / 27.0399 %
|
||
|
||
||T1||/||T2|| : 0.2153
|
||
|
||
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 | | 0.204911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.252030 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.322799 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.252030 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.322799 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.739858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.042089
|
||
|
||
|
||
Printed all double excitations greater than 0.195521
|
||
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= 0.391604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217210 5.910590
|
||
2 0.391778 10.660832
|
||
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= 0.391778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217205 5.910461
|
||
2 0.391772 10.660671
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.694337900832394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8643 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
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 | | 0.021041 |
|
||
| 3 3 | 1 1 | 13 | | -0.021041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006033
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 13.7436 % / 85.0178 %
|
||
|
||
||T1||/||T2|| : 0.1120
|
||
|
||
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 | | 0.075783 |
|
||
| 3 3 | 1 1 | 13 | | -0.075783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.250909 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.203578 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.250909 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.203578 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.866612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.022259
|
||
|
||
|
||
Printed all double excitations greater than 0.198758
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221647 6.031326
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221540 6.028408
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221543 6.028479
|
||
|
||
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 -108.864567855965660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8648 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
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 | | 0.021007 |
|
||
| 3 3 | 1 1 | 13 | | -0.021007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006025
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.503362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2892536974 7.8709934942
|
||
2 0.3482267487 9.4757318524
|
||
3 0.3947618133 10.7420153728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.796856682228338
|
||
@@ 2 2 -108.737883630882706
|
||
@@ 2 3 -108.691348566345297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3818 %
|
||
|
||
Double Excitation Contribution : 90.6182 %
|
||
|
||
||T1||/||T2|| : 0.3218
|
||
|
||
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 | | 0.297971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.703899 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217180 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.061259
|
||
|
||
Printed all double excitations greater than 0.190387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution : 99.9868 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.008138 |
|
||
| 4 3 | 1 1 | 10 | | 0.008136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493127 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493110 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493118 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.002301
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6034 %
|
||
|
||
Double Excitation Contribution : 98.3966 %
|
||
|
||
||T1||/||T2|| : 0.1277
|
||
|
||
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 | | 0.028345 |
|
||
| 6 5 | 1 1 | 11 | | 0.121276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.413019 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832754 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.246250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.025325
|
||
|
||
Printed all double excitations greater than 0.198390
|
||
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= 0.394762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293770 7.993898
|
||
2 0.352579 9.594162
|
||
3 0.399183 10.862313
|
||
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= 0.399183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293598 7.989199
|
||
2 0.352410 9.589558
|
||
3 0.399012 10.857664
|
||
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= 0.399012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293605 7.989393
|
||
2 0.352416 9.589737
|
||
3 0.399018 10.857843
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.687091983574007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7875 %
|
||
|
||
Double Excitation Contribution : 90.2125 %
|
||
|
||
||T1||/||T2|| : 0.3294
|
||
|
||
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 | | 0.304525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702895 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216073 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.062570
|
||
|
||
Printed all double excitations greater than 0.189961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0132 %
|
||
|
||
Double Excitation Contribution : 99.9868 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.008138 |
|
||
| 4 3 | 1 1 | 10 | | 0.008138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492922 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492923 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492923 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.002302
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7572 %
|
||
|
||
Double Excitation Contribution : 98.2428 %
|
||
|
||
||T1||/||T2|| : 0.1337
|
||
|
||
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 | | 0.028421 |
|
||
| 6 5 | 1 1 | 11 | | 0.127350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.408842 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832652 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.249497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.026512
|
||
|
||
Printed all double excitations greater than 0.198235
|
||
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= 0.352416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295402 8.038306
|
||
2 0.354165 9.637330
|
||
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= 0.354165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295339 8.036587
|
||
2 0.354101 9.635572
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.732009622731780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9457 %
|
||
|
||
Double Excitation Contribution : 90.0543 %
|
||
|
||
||T1||/||T2|| : 0.3323
|
||
|
||
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 | | 0.307041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.702453 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215683 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.063074
|
||
|
||
Printed all double excitations greater than 0.189794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0133 %
|
||
|
||
Double Excitation Contribution : 99.9867 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.008147 |
|
||
| 4 3 | 1 1 | 10 | | 0.008148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.492846 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.492846 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.492846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.002304
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297513 8.095740
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297438 8.093689
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.788672756558810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1465 %
|
||
|
||
Double Excitation Contribution : 89.8535 %
|
||
|
||
||T1||/||T2|| : 0.3360
|
||
|
||
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 | | 0.310204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.701987 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215190 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.564951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.063707
|
||
|
||
Printed all double excitations greater than 0.189582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.392633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2609186451 7.0999574992
|
||
2 0.3016275983 8.2077044646
|
||
3 0.3259030072 8.8682719454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.825191734538620
|
||
@@ 2 2 -108.784482781371239
|
||
@@ 2 3 -108.760207372384016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6774 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5529 % / 91.7697 %
|
||
|
||
||T1||/||T2|| : 0.1306
|
||
|
||
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 | | -0.085626 |
|
||
| 6 5 | 1 1 | 11 | | 0.091860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637728 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.247922 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025903
|
||
|
||
|
||
Printed all double excitations greater than 0.198316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.0430 %
|
||
|
||
Double Excitation Contribution (+/-): 27.5073 % / 46.4496 %
|
||
|
||
||T1||/||T2|| : 0.5934
|
||
|
||
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 | | 0.506288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191085 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.518338 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.544363 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.102065
|
||
|
||
|
||
Printed all double excitations greater than 0.171996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1008 % / 99.7997 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.022302 |
|
||
| 4 3 | 1 1 | 10 | | -0.022302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494134 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494134 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494134 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.006308
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
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= 0.325903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263557 7.171760
|
||
2 0.304601 8.288618
|
||
3 0.328538 8.939961
|
||
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= 0.328538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263455 7.168984
|
||
2 0.304491 8.285622
|
||
3 0.328435 8.937184
|
||
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= 0.328435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263459 7.169092
|
||
2 0.304494 8.285714
|
||
3 0.328439 8.937291
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.757670970438113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6017 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5624 % / 91.8359 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.086103 |
|
||
| 6 5 | 1 1 | 11 | | 0.087174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.637980 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248156 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025312
|
||
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.0168 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0674 % / 45.9159 %
|
||
|
||
||T1||/||T2|| : 0.6084
|
||
|
||
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 | | 0.515678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191841 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.514155 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.541321 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.332331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.103955
|
||
|
||
|
||
Printed all double excitations greater than 0.170860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 99.7994 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.022358 |
|
||
| 4 3 | 1 1 | 10 | | -0.022358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494120 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494120 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494120 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.006324
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
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= 0.304494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264372 7.193937
|
||
2 0.305510 8.313362
|
||
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= 0.305510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264333 7.192880
|
||
2 0.305478 8.312469
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.780632755854370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5784 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5664 % / 91.8552 %
|
||
|
||
||T1||/||T2|| : 0.1266
|
||
|
||
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 | | -0.086277 |
|
||
| 6 5 | 1 1 | 11 | | 0.085649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638092 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248249 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025127
|
||
|
||
|
||
Printed all double excitations greater than 0.198415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3471 %
|
||
|
||
Double Excitation Contribution (+/-): 26.9199 % / 45.7330 %
|
||
|
||
||T1||/||T2|| : 0.6135
|
||
|
||
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 | | 0.518825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192117 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.512743 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.540238 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.331265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.104589
|
||
|
||
|
||
Printed all double excitations greater than 0.170473
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265859 7.234395
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265803 7.232863
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.820307536944924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5393 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5703 % / 91.8904 %
|
||
|
||
||T1||/||T2|| : 0.1250
|
||
|
||
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 | | -0.086549 |
|
||
| 6 5 | 1 1 | 11 | | 0.083049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.638244 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.248351 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.672844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.024814
|
||
|
||
|
||
Printed all double excitations greater than 0.198455
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.503363
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2892536657 7.8709926312
|
||
2 0.3947617681 10.7420141423
|
||
3 0.4728247976 12.8662172312
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.796856713945033
|
||
@@ 3 2 -108.691348611564422
|
||
@@ 3 3 -108.613285582042437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3818 %
|
||
|
||
Double Excitation Contribution : 90.6182 %
|
||
|
||
||T1||/||T2|| : 0.3218
|
||
|
||
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 | | 0.297971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217180 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.703900 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.061259
|
||
|
||
Printed all double excitations greater than 0.190387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6034 %
|
||
|
||
Double Excitation Contribution : 98.3966 %
|
||
|
||
||T1||/||T2|| : 0.1277
|
||
|
||
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 | | -0.028350 |
|
||
| 7 5 | 1 1 | 11 | | -0.121274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.413002 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.246237 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.025325
|
||
|
||
Printed all double excitations greater than 0.198390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.1085 %
|
||
|
||
Double Excitation Contribution : 58.8915 %
|
||
|
||
||T1||/||T2|| : 0.8355
|
||
|
||
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 | | 0.635513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.229038 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.154561 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.525644 |
|
||
| 8 5 1 2 | 1 4 1 1 | 1 10 | 778 | -0.353238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.128232
|
||
|
||
Printed all double excitations greater than 0.153482
|
||
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= 0.472825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290573 7.906903
|
||
2 0.349495 9.510230
|
||
3 0.396050 10.777061
|
||
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= 0.396050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293719 7.992512
|
||
2 0.352530 9.592822
|
||
3 0.399133 10.860959
|
||
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= 0.399133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293599 7.989236
|
||
2 0.352412 9.589609
|
||
3 0.399014 10.857713
|
||
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= 0.399014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293604 7.989372
|
||
2 0.352416 9.589734
|
||
3 0.399018 10.857838
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.687092150888702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7859 %
|
||
|
||
Double Excitation Contribution : 90.2141 %
|
||
|
||
||T1||/||T2|| : 0.3294
|
||
|
||
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 | | 0.304499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216072 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702903 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.062565
|
||
|
||
Printed all double excitations greater than 0.189962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0133 %
|
||
|
||
Double Excitation Contribution : 99.9867 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.008141 |
|
||
| 4 2 | 1 1 | 5 | | -0.008139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492924 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492923 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492924 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.002302
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7550 %
|
||
|
||
Double Excitation Contribution : 98.2450 %
|
||
|
||
||T1||/||T2|| : 0.1337
|
||
|
||
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 | | -0.028411 |
|
||
| 7 5 | 1 1 | 11 | | -0.127268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.408839 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.249492 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.026495
|
||
|
||
Printed all double excitations greater than 0.198237
|
||
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= 0.352416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295402 8.038304
|
||
2 0.354165 9.637331
|
||
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= 0.354165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295339 8.036586
|
||
2 0.354101 9.635572
|
||
|
||
Converged root to diff. 0.000065 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.732009620001421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.9457 %
|
||
|
||
Double Excitation Contribution : 90.0543 %
|
||
|
||
||T1||/||T2|| : 0.3323
|
||
|
||
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 | | 0.307041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215683 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.702453 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.063074
|
||
|
||
Printed all double excitations greater than 0.189794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0133 %
|
||
|
||
Double Excitation Contribution : 99.9867 %
|
||
|
||
||T1||/||T2|| : 0.0115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.008148 |
|
||
| 4 2 | 1 1 | 5 | | -0.008147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492846 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492846 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492846 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.002304
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297513 8.095740
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297438 8.093689
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.788672756405177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1465 %
|
||
|
||
Double Excitation Contribution : 89.8535 %
|
||
|
||
||T1||/||T2|| : 0.3360
|
||
|
||
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 | | 0.310204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215190 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.701987 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.564951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.063707
|
||
|
||
Printed all double excitations greater than 0.189582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.415457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2599782450 7.0743679102
|
||
2 0.3005618469 8.1787038951
|
||
3 0.3249641639 8.8427247196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.826132134657669
|
||
@@ 3 2 -108.785548532724135
|
||
@@ 3 3 -108.761146215687901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7068 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5488 % / 91.7443 %
|
||
|
||
||T1||/||T2|| : 0.1318
|
||
|
||
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 | | -0.085458 |
|
||
| 7 5 | 1 1 | 11 | | 0.093602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.637614 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.247823 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.026129
|
||
|
||
|
||
Printed all double excitations greater than 0.198286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7049 %
|
||
|
||
Double Excitation Contribution (+/-): 27.6574 % / 46.6377 %
|
||
|
||
||T1||/||T2|| : 0.5882
|
||
|
||
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 | | 0.502987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.545443 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.190777 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.519757 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.336735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.101400
|
||
|
||
|
||
Printed all double excitations greater than 0.172389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1009 % / 99.7999 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.022276 |
|
||
| 4 2 | 1 1 | 5 | | 0.022274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494146 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494143 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494143 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.006300
|
||
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
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= 0.324964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263593 7.172732
|
||
2 0.304641 8.289712
|
||
3 0.328572 8.940912
|
||
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= 0.328572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263454 7.168945
|
||
2 0.304494 8.285691
|
||
3 0.328435 8.937164
|
||
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= 0.328435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.263459 7.169092
|
||
2 0.304498 8.285815
|
||
3 0.328440 8.937308
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.757670338944521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6003 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5641 % / 91.8356 %
|
||
|
||
||T1||/||T2|| : 0.1275
|
||
|
||
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 | | -0.086086 |
|
||
| 7 5 | 1 1 | 11 | | 0.087109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638007 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248191 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025300
|
||
|
||
|
||
Printed all double excitations greater than 0.198393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.0293 %
|
||
|
||
Double Excitation Contribution (+/-): 27.0602 % / 45.9106 %
|
||
|
||
||T1||/||T2|| : 0.6086
|
||
|
||
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 | | 0.515798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.541285 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191828 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.514086 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.332314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.103979
|
||
|
||
|
||
Printed all double excitations greater than 0.170846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 99.7993 %
|
||
|
||
||T1||/||T2|| : 0.0317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.022369 |
|
||
| 4 2 | 1 1 | 5 | | 0.022369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494117 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.494117 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.494117 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.494117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.006327
|
||
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
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= 0.304498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264372 7.193936
|
||
2 0.305510 8.313349
|
||
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= 0.305510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264334 7.192884
|
||
2 0.305477 8.312460
|
||
|
||
Converged root to diff. 0.000033 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.780633084721870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5784 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5665 % / 91.8551 %
|
||
|
||
||T1||/||T2|| : 0.1266
|
||
|
||
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 | | -0.086279 |
|
||
| 7 5 | 1 1 | 11 | | 0.085646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638092 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248250 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.025127
|
||
|
||
|
||
Printed all double excitations greater than 0.198415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3471 %
|
||
|
||
Double Excitation Contribution (+/-): 26.9199 % / 45.7329 %
|
||
|
||
||T1||/||T2|| : 0.6135
|
||
|
||
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 | | 0.518825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.540236 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192119 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.512744 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.331265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.104589
|
||
|
||
|
||
Printed all double excitations greater than 0.170473
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265859 7.234395
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265803 7.232863
|
||
|
||
Converged root to diff. 0.000056 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.820307530831272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5393 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5704 % / 91.8903 %
|
||
|
||
||T1||/||T2|| : 0.1250
|
||
|
||
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 | | -0.086549 |
|
||
| 7 5 | 1 1 | 11 | | 0.083048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.638244 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.248352 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.672843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.024814
|
||
|
||
|
||
Printed all double excitations greater than 0.198455
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.411584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2918153491 7.9406995818
|
||
2 0.3495245548 9.5110469527
|
||
3 0.3626506143 9.8682252007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.794295030567270
|
||
@@ 4 2 -108.736585824788222
|
||
@@ 4 3 -108.723459765294308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9407 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 | -0.495582 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495584 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495584 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
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 : 9.5110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1722 %
|
||
|
||
Double Excitation Contribution : 99.8278 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
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 | | 0.027997 |
|
||
| 3 2 | 1 1 | 3 | | 0.027997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.260112 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.651731 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.651731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.008299
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6658 %
|
||
|
||
Double Excitation Contribution : 99.3342 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
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 | | -0.055862 |
|
||
| 3 2 | 1 1 | 3 | | -0.055862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.218248 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661073 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.016319
|
||
|
||
Printed all double excitations greater than 0.199333
|
||
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= 0.362651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293016 7.973380
|
||
2 0.351287 9.558993
|
||
3 0.363959 9.903836
|
||
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= 0.363959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292985 7.972516
|
||
2 0.351241 9.557747
|
||
3 0.363925 9.902906
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.722185278972134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9725 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 | -0.495585 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495586 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495586 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
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 : 9.5577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1757 %
|
||
|
||
Double Excitation Contribution : 99.8243 %
|
||
|
||
||T1||/||T2|| : 0.0419
|
||
|
||
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 | | 0.028306 |
|
||
| 3 2 | 1 1 | 3 | | 0.028306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255608 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652486 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.008382
|
||
|
||
Printed all double excitations greater than 0.199824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6777 %
|
||
|
||
Double Excitation Contribution : 99.3223 %
|
||
|
||
||T1||/||T2|| : 0.0826
|
||
|
||
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 | | -0.056379 |
|
||
| 3 2 | 1 1 | 3 | | -0.056379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.217137 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.661010 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.661010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.016465
|
||
|
||
Printed all double excitations greater than 0.199321
|
||
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= 0.351241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293291 7.980845
|
||
2 0.351686 9.569869
|
||
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= 0.351686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293280 7.980554
|
||
2 0.351671 9.569449
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.734439593082442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9806 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 | -0.495586 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495587 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495587 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
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 : 9.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1766 %
|
||
|
||
Double Excitation Contribution : 99.8234 %
|
||
|
||
||T1||/||T2|| : 0.0421
|
||
|
||
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 | | 0.028388 |
|
||
| 3 2 | 1 1 | 3 | | 0.028388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.255287 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.652567 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.652567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.008405
|
||
|
||
Printed all double excitations greater than 0.199823
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294653 8.017903
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.294653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294621 8.017038
|
||
|
||
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 -108.791489652823515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0170 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 | -0.495589 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495590 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495590 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
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= 0.433263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2160684287 5.8795210289
|
||
2 0.2679889533 7.2923503731
|
||
3 0.3768112452 10.2535555674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.870041950935516
|
||
@@ 4 2 -108.818121426303094
|
||
@@ 4 3 -108.709299134446312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8642 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
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 | | -0.021049 |
|
||
| 3 2 | 1 1 | 3 | | -0.021049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495339 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488161 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488161 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006035
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1551 % / 99.5976 %
|
||
|
||
||T1||/||T2|| : 0.0498
|
||
|
||
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 | | -0.034866 |
|
||
| 3 2 | 1 1 | 3 | | 0.034866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509149 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.466969 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.466969 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.009946
|
||
|
||
|
||
Printed all double excitations greater than 0.199753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3244 %
|
||
|
||
Double Excitation Contribution (+/-): 8.4740 % / 90.2015 %
|
||
|
||
||T1||/||T2|| : 0.1159
|
||
|
||
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 | | 0.078061 |
|
||
| 3 2 | 1 1 | 3 | | -0.078061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.519313 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.322900 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412090 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412090 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.322900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9111
|
||
|
||
|
||
Printed all single excitations greater than 0.023017
|
||
|
||
|
||
Printed all double excitations greater than 0.198671
|
||
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= 0.376811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217607 5.921389
|
||
2 0.269884 7.343907
|
||
3 0.378825 10.308346
|
||
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= 0.378825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217553 5.919917
|
||
2 0.269818 7.342127
|
||
3 0.378754 10.306421
|
||
|
||
Converged root to diff. 0.000071 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.707356355266768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0447 % / 99.8644 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
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 | | -0.021028 |
|
||
| 3 2 | 1 1 | 3 | | -0.021028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495290 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488226 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488226 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006030
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 99.5993 %
|
||
|
||
||T1||/||T2|| : 0.0499
|
||
|
||
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 | | -0.034937 |
|
||
| 3 2 | 1 1 | 3 | | 0.034937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508544 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467904 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467904 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.009967
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3729 %
|
||
|
||
Double Excitation Contribution (+/-): 8.5525 % / 90.0746 %
|
||
|
||
||T1||/||T2|| : 0.1180
|
||
|
||
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 | | 0.079531 |
|
||
| 3 2 | 1 1 | 3 | | -0.079531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.511208 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.326999 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412863 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.412863 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.326999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9104
|
||
|
||
|
||
Printed all single excitations greater than 0.023434
|
||
|
||
|
||
Printed all double excitations greater than 0.198622
|
||
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= 0.269818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220363 5.996387
|
||
2 0.273239 7.435214
|
||
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= 0.273239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220278 5.994075
|
||
2 0.273137 7.432422
|
||
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= 0.273137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220281 5.994145
|
||
2 0.273140 7.432506
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.812970813156312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0446 % / 99.8647 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
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 | | -0.021013 |
|
||
| 3 2 | 1 1 | 3 | | -0.021013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495131 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488410 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488410 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006026
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1475 % / 99.6019 %
|
||
|
||
||T1||/||T2|| : 0.0501
|
||
|
||
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 | | -0.035090 |
|
||
| 3 2 | 1 1 | 3 | | 0.035090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507408 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.469598 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.469598 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.010012
|
||
|
||
|
||
Printed all double excitations greater than 0.199749
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221574 6.029327
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221542 6.028476
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.864567947562747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0445 % / 99.8647 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
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 | | -0.021013 |
|
||
| 3 2 | 1 1 | 3 | | -0.021013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.495049 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.488504 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.488504 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.495049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.006027
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.633240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1504201383 4.0931401756
|
||
2 0.1758107159 4.7840529377
|
||
3 0.4910350041 13.3617421564
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.935690241352830
|
||
@@ 5 2 -108.910299663764363
|
||
@@ 5 3 -108.595075375557983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6636 %
|
||
|
||
Double Excitation Contribution : 3.3364 %
|
||
|
||
||T1||/||T2|| : 5.3826
|
||
|
||
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 | | 0.693992 |
|
||
| 7 3 | 1 1 | 16 | | -0.693992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039947 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039947 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044884 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.074335 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044884 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.074335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196635
|
||
|
||
Printed all double excitations greater than 0.036532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0802 %
|
||
|
||
Double Excitation Contribution : 2.9198 %
|
||
|
||
||T1||/||T2|| : 5.7662
|
||
|
||
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 | | 0.343441 |
|
||
| 6 2 | 1 1 | 13 | | -0.646180 |
|
||
| 7 3 | 1 1 | 16 | | -0.646180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.036111 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040473 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040473 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063864 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197059
|
||
|
||
Printed all double excitations greater than 0.034175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4890 %
|
||
|
||
Double Excitation Contribution : 8.5110 %
|
||
|
||
||T1||/||T2|| : 3.2786
|
||
|
||
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 | | 0.882542 |
|
||
| 6 2 | 1 1 | 13 | | 0.203282 |
|
||
| 7 3 | 1 1 | 16 | | 0.203282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.133999 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.088060 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.088060 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.096986 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.096986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.191300
|
||
|
||
Printed all double excitations greater than 0.058347
|
||
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= 0.491035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160824 4.376236
|
||
2 0.207860 5.656162
|
||
3 0.504877 13.738402
|
||
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= 0.504877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159931 4.351940
|
||
2 0.205287 5.586150
|
||
3 0.503634 13.704586
|
||
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= 0.503634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160009 4.354062
|
||
2 0.205521 5.592519
|
||
3 0.503747 13.707651
|
||
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= 0.503747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160002 4.353870
|
||
2 0.205502 5.591983
|
||
3 0.503738 13.707398
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.582372756192143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5896 %
|
||
|
||
Double Excitation Contribution : 3.4104 %
|
||
|
||
||T1||/||T2|| : 5.3218
|
||
|
||
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 | | 0.693613 |
|
||
| 7 3 | 1 1 | 16 | | -0.693613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040069 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.038322 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.038322 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040069 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044802 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073940 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044802 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.196560
|
||
|
||
Printed all double excitations greater than 0.036935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9608 %
|
||
|
||
Double Excitation Contribution : 3.0392 %
|
||
|
||
||T1||/||T2|| : 5.6483
|
||
|
||
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 | | 0.398585 |
|
||
| 6 2 | 1 1 | 13 | | -0.629885 |
|
||
| 7 3 | 1 1 | 16 | | -0.629885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041738 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042024 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042024 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063822 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196937
|
||
|
||
Printed all double excitations greater than 0.034867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3120 %
|
||
|
||
Double Excitation Contribution : 8.6880 %
|
||
|
||
||T1||/||T2|| : 3.2419
|
||
|
||
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 | | 0.864123 |
|
||
| 6 2 | 1 1 | 13 | | 0.230887 |
|
||
| 7 3 | 1 1 | 16 | | 0.230887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.134469 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090185 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090185 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.100232 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.100232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.191115
|
||
|
||
Printed all double excitations greater than 0.058951
|
||
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= 0.205502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175332 4.771038
|
||
2 0.245252 6.673633
|
||
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= 0.245252
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173668 4.725754
|
||
2 0.241373 6.568082
|
||
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= 0.241373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173834 4.730271
|
||
2 0.241765 6.578753
|
||
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= 0.241765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173818 4.729831
|
||
2 0.241730 6.577804
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.844380510990732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4766 %
|
||
|
||
Double Excitation Contribution : 3.5234 %
|
||
|
||
||T1||/||T2|| : 5.2328
|
||
|
||
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 | | 0.693023 |
|
||
| 7 3 | 1 1 | 16 | | -0.693023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040168 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.045480 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045480 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040168 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044498 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.073144 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044498 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.073144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7250 %
|
||
|
||
Double Excitation Contribution : 3.2750 %
|
||
|
||
||T1||/||T2|| : 5.4345
|
||
|
||
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 | | 0.476433 |
|
||
| 6 2 | 1 1 | 13 | | -0.601700 |
|
||
| 7 3 | 1 1 | 16 | | -0.601700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.049922 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.044353 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.044353 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062752 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196698
|
||
|
||
Printed all double excitations greater than 0.036194
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176594 4.805373
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176487 4.802464
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176491 4.802574
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.909619032702764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4549 %
|
||
|
||
Double Excitation Contribution : 3.5451 %
|
||
|
||
||T1||/||T2|| : 5.2161
|
||
|
||
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 | | 0.692905 |
|
||
| 7 3 | 1 1 | 16 | | -0.692905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040179 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.046820 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.046820 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040179 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044408 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.072957 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.044408 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.072957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.323523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0483054813 1.3144590119
|
||
2 0.1062041992 2.8899632679
|
||
3 0.3137844370 8.5385088739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.037804898301516
|
||
@@ 5 2 -108.979906180479659
|
||
@@ 5 3 -108.772325942648649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 0.3951 %
|
||
|
||
||T1||/||T2|| : 13.8506
|
||
|
||
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 | | 0.698132 |
|
||
| 7 3 | 1 1 | 16 | | 0.698132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015658 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0793 % / 0.4356 %
|
||
|
||
||T1||/||T2|| : 13.9006
|
||
|
||
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 | | -0.702448 |
|
||
| 7 3 | 1 1 | 16 | | 0.702448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014919 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014919 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015308 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1459 % / 0.9536 %
|
||
|
||
||T1||/||T2|| : 9.4840
|
||
|
||
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 | | 0.978720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036145 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198897
|
||
|
||
|
||
Printed all double excitations greater than 0.020972
|
||
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= 0.313784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.048375 1.316338
|
||
2 0.106511 2.898318
|
||
3 0.313918 8.542145
|
||
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= 0.313918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.048374 1.316317
|
||
2 0.106507 2.898206
|
||
3 0.313916 8.542098
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.772194032759799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.3950 %
|
||
|
||
||T1||/||T2|| : 13.8533
|
||
|
||
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 | | 0.698121 |
|
||
| 7 3 | 1 1 | 16 | | 0.698121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015663 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4849 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0792 % / 0.4359 %
|
||
|
||
||T1||/||T2|| : 13.8973
|
||
|
||
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 | | -0.702442 |
|
||
| 7 3 | 1 1 | 16 | | 0.702442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014915 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014915 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015296 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1459 % / 0.9534 %
|
||
|
||
||T1||/||T2|| : 9.4849
|
||
|
||
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 | | 0.978711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036147 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020970
|
||
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= 0.106507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049591 1.349437
|
||
2 0.112166 3.052184
|
||
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= 0.112166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049564 1.348709
|
||
2 0.112034 3.048612
|
||
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= 0.112034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049565 1.348726
|
||
2 0.112038 3.048695
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.974072879555450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 0.3926 %
|
||
|
||
||T1||/||T2|| : 13.8961
|
||
|
||
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 | | 0.697882 |
|
||
| 7 3 | 1 1 | 16 | | 0.697882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015484 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0778 % / 0.4413 %
|
||
|
||
||T1||/||T2|| : 13.8441
|
||
|
||
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 | | -0.702329 |
|
||
| 7 3 | 1 1 | 16 | | 0.702329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014877 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014877 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015243 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014409
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.049565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049881 1.357335
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.049881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049880 1.357297
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.036230627725573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.3922 %
|
||
|
||
||T1||/||T2|| : 13.9055
|
||
|
||
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 | | 0.697823 |
|
||
| 7 3 | 1 1 | 16 | | 0.697823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015448 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014346
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.599465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1731308339 4.7111296408
|
||
2 0.3488839223 9.4936144542
|
||
3 0.5323756241 14.4866776515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.912979545696217
|
||
@@ 6 2 -108.737226457339332
|
||
@@ 6 3 -108.553734755529931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9687 %
|
||
|
||
Double Excitation Contribution : 5.0313 %
|
||
|
||
||T1||/||T2|| : 4.3446
|
||
|
||
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 | | 0.971475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.118301 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.064603 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.194904
|
||
|
||
Printed all double excitations greater than 0.044861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0216 %
|
||
|
||
Double Excitation Contribution : 3.9784 %
|
||
|
||
||T1||/||T2|| : 4.9128
|
||
|
||
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 | | 0.972142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.085766 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045899 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195981
|
||
|
||
Printed all double excitations greater than 0.039892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4719 %
|
||
|
||
Double Excitation Contribution : 65.5281 %
|
||
|
||
||T1||/||T2|| : 0.7253
|
||
|
||
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 | | 0.561616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613694 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240044 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.410322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.117426
|
||
|
||
Printed all double excitations greater than 0.161899
|
||
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= 0.532376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175897 4.786400
|
||
2 0.351790 9.572695
|
||
3 0.535957 14.584124
|
||
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= 0.535957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175760 4.782661
|
||
2 0.351644 9.568720
|
||
3 0.535776 14.579198
|
||
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= 0.535776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175766 4.782844
|
||
2 0.351651 9.568915
|
||
3 0.535786 14.579483
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.550324205790801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8940 %
|
||
|
||
Double Excitation Contribution : 5.1060 %
|
||
|
||
||T1||/||T2|| : 4.3110
|
||
|
||
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 | | 0.971040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.120120 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.065808 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194827
|
||
|
||
Printed all double excitations greater than 0.045193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0338 %
|
||
|
||
Double Excitation Contribution : 3.9662 %
|
||
|
||
||T1||/||T2|| : 4.9206
|
||
|
||
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 | | 0.972083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.084996 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.045550 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195994
|
||
|
||
Printed all double excitations greater than 0.039831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1148 %
|
||
|
||
Double Excitation Contribution : 64.8852 %
|
||
|
||
||T1||/||T2|| : 0.7357
|
||
|
||
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 | | 0.566734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.610038 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.236798 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.409884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.118515
|
||
|
||
Printed all double excitations greater than 0.161103
|
||
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= 0.351651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181830 4.947853
|
||
2 0.358225 9.747810
|
||
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= 0.358225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181646 4.942833
|
||
2 0.358023 9.742293
|
||
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= 0.358023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181651 4.942984
|
||
2 0.358029 9.742460
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.728081535919799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7414 %
|
||
|
||
Double Excitation Contribution : 5.2586 %
|
||
|
||
||T1||/||T2|| : 4.2446
|
||
|
||
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 | | 0.970128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.123838 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.068176 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194670
|
||
|
||
Printed all double excitations greater than 0.045863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0610 %
|
||
|
||
Double Excitation Contribution : 3.9390 %
|
||
|
||
||T1||/||T2|| : 4.9384
|
||
|
||
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 | | 0.971945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.083194 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.044718 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.040509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039694
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186054 5.062792
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185960 5.060226
|
||
|
||
Converged root to diff. 0.000094 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.900150488460909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6513 %
|
||
|
||
Double Excitation Contribution : 5.3487 %
|
||
|
||
||T1||/||T2|| : 4.2067
|
||
|
||
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 | | 0.969556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126081 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069561 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194578
|
||
|
||
Printed all double excitations greater than 0.046254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.611756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1308657975 3.5610394962
|
||
2 0.3042966738 8.2803337051
|
||
3 0.5291262177 14.3982568046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.955244582114602
|
||
@@ 6 2 -108.781813705814074
|
||
@@ 6 3 -108.556984161960798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
|
||
|
||
||T1||/||T2|| : 9.6739
|
||
|
||
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 | | 0.989097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023333 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041115 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0869 % / 0.7947 %
|
||
|
||
||T1||/||T2|| : 10.6032
|
||
|
||
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 | | 0.984753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030829 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024082 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021660 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8395 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9034 % / 73.2571 %
|
||
|
||
||T1||/||T2|| : 0.4338
|
||
|
||
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 | | -0.104439 |
|
||
| 6 1 | 1 1 | 1 | | 0.374998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.598814 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.304214 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.564808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.079598
|
||
|
||
|
||
Printed all double excitations greater than 0.183478
|
||
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= 0.529126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133960 3.645244
|
||
2 0.307291 8.361810
|
||
3 0.534284 14.538594
|
||
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= 0.534284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133782 3.640403
|
||
2 0.307123 8.357231
|
||
3 0.533983 14.530417
|
||
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= 0.533983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133793 3.640682
|
||
2 0.307132 8.357499
|
||
3 0.534001 14.530910
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.552109259323075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1771 % / 0.8891 %
|
||
|
||
||T1||/||T2|| : 9.6326
|
||
|
||
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 | | 0.988952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023683 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.041727 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0868 % / 0.7917 %
|
||
|
||
||T1||/||T2|| : 10.6224
|
||
|
||
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 | | 0.984667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030596 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023908 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021459 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4444 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4591 % / 72.0965 %
|
||
|
||
||T1||/||T2|| : 0.4597
|
||
|
||
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 | | -0.104572 |
|
||
| 6 1 | 1 1 | 1 | | 0.396324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.588496 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.298023 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.567352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.083533
|
||
|
||
|
||
Printed all double excitations greater than 0.181720
|
||
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= 0.307132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140249 3.816361
|
||
2 0.313633 8.534399
|
||
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= 0.313633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140099 3.812289
|
||
2 0.313479 8.530203
|
||
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= 0.313479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140103 3.812386
|
||
2 0.313483 8.530301
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.772627570119198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.9092 %
|
||
|
||
||T1||/||T2|| : 9.5611
|
||
|
||
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 | | 0.988631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022319 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024360 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042842 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0864 % / 0.7839 %
|
||
|
||
||T1||/||T2|| : 10.6726
|
||
|
||
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 | | 0.984458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.030012 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.023501 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021010 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018658
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143737 3.911270
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143671 3.909474
|
||
|
||
Converged root to diff. 0.000066 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.942439863560296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.9181 %
|
||
|
||
||T1||/||T2|| : 9.5335
|
||
|
||
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 | | 0.988445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023392 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024696 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.043327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.599465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1731308339 4.7111296408
|
||
2 0.3488839223 9.4936144542
|
||
3 0.5323756241 14.4866776515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.912979545696217
|
||
@@ 7 2 -108.737226457339318
|
||
@@ 7 3 -108.553734755529931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9687 %
|
||
|
||
Double Excitation Contribution : 5.0313 %
|
||
|
||
||T1||/||T2|| : 4.3446
|
||
|
||
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 | | 0.971475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080874 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.064603 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.118301 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.194904
|
||
|
||
Printed all double excitations greater than 0.044861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0216 %
|
||
|
||
Double Excitation Contribution : 3.9784 %
|
||
|
||
||T1||/||T2|| : 4.9128
|
||
|
||
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 | | 0.972142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053200 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.085766 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045899 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195981
|
||
|
||
Printed all double excitations greater than 0.039892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4719 %
|
||
|
||
Double Excitation Contribution : 65.5281 %
|
||
|
||
||T1||/||T2|| : 0.7253
|
||
|
||
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 | | 0.561616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240044 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613694 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.410322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.117426
|
||
|
||
Printed all double excitations greater than 0.161899
|
||
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= 0.532376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175897 4.786400
|
||
2 0.351790 9.572695
|
||
3 0.535957 14.584124
|
||
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= 0.535957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175760 4.782661
|
||
2 0.351644 9.568720
|
||
3 0.535776 14.579198
|
||
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= 0.535776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175766 4.782844
|
||
2 0.351651 9.568915
|
||
3 0.535786 14.579483
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.550324205790801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8940 %
|
||
|
||
Double Excitation Contribution : 5.1060 %
|
||
|
||
||T1||/||T2|| : 4.3110
|
||
|
||
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 | | 0.971040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080872 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.065808 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.120120 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194827
|
||
|
||
Printed all double excitations greater than 0.045193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0338 %
|
||
|
||
Double Excitation Contribution : 3.9662 %
|
||
|
||
||T1||/||T2|| : 4.9206
|
||
|
||
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 | | 0.972083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052961 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.084996 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.045550 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195994
|
||
|
||
Printed all double excitations greater than 0.039831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1148 %
|
||
|
||
Double Excitation Contribution : 64.8852 %
|
||
|
||
||T1||/||T2|| : 0.7357
|
||
|
||
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 | | 0.566734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.236798 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.610038 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.409884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.118515
|
||
|
||
Printed all double excitations greater than 0.161103
|
||
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= 0.351651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181830 4.947853
|
||
2 0.358225 9.747810
|
||
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= 0.358225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181646 4.942833
|
||
2 0.358023 9.742293
|
||
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= 0.358023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181651 4.942984
|
||
2 0.358029 9.742460
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.728081535919799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7414 %
|
||
|
||
Double Excitation Contribution : 5.2586 %
|
||
|
||
||T1||/||T2|| : 4.2446
|
||
|
||
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 | | 0.970128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080755 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.068176 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.123838 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.194670
|
||
|
||
Printed all double excitations greater than 0.045863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0610 %
|
||
|
||
Double Excitation Contribution : 3.9390 %
|
||
|
||
||T1||/||T2|| : 4.9384
|
||
|
||
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 | | 0.971945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.052368 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.083194 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.044718 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.040509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039694
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186054 5.062792
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.186054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185960 5.060226
|
||
|
||
Converged root to diff. 0.000094 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.900150488460909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6513 %
|
||
|
||
Double Excitation Contribution : 5.3487 %
|
||
|
||
||T1||/||T2|| : 4.2067
|
||
|
||
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 | | 0.969556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.080539 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069561 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126081 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194578
|
||
|
||
Printed all double excitations greater than 0.046254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.611756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1308657975 3.5610394962
|
||
2 0.3042966738 8.2803337051
|
||
3 0.5291262177 14.3982568046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.955244582114602
|
||
@@ 7 2 -108.781813705814074
|
||
@@ 7 3 -108.556984161960798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1788 % / 0.8784 %
|
||
|
||
||T1||/||T2|| : 9.6739
|
||
|
||
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 | | 0.989097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027741 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023017 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041115 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023333 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0869 % / 0.7947 %
|
||
|
||
||T1||/||T2|| : 10.6032
|
||
|
||
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 | | 0.984753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026381 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030829 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024082 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021660 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8395 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9034 % / 73.2571 %
|
||
|
||
||T1||/||T2|| : 0.4338
|
||
|
||
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 | | -0.104439 |
|
||
| 7 1 | 1 1 | 1 | | 0.374998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.304214 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.598814 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.564808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.079598
|
||
|
||
|
||
Printed all double excitations greater than 0.183478
|
||
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= 0.529126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133960 3.645244
|
||
2 0.307291 8.361810
|
||
3 0.534284 14.538594
|
||
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= 0.534284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133782 3.640403
|
||
2 0.307123 8.357231
|
||
3 0.533983 14.530417
|
||
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= 0.533983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133793 3.640682
|
||
2 0.307132 8.357499
|
||
3 0.534001 14.530910
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.552109259323075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1771 % / 0.8891 %
|
||
|
||
||T1||/||T2|| : 9.6326
|
||
|
||
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 | | 0.988952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027446 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.041727 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023683 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0868 % / 0.7917 %
|
||
|
||
||T1||/||T2|| : 10.6224
|
||
|
||
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 | | 0.984667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026196 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030596 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023908 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021459 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4444 %
|
||
|
||
Double Excitation Contribution (+/-): 10.4591 % / 72.0965 %
|
||
|
||
||T1||/||T2|| : 0.4597
|
||
|
||
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 | | -0.104572 |
|
||
| 7 1 | 1 1 | 1 | | 0.396324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.298023 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.588496 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.567352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.083533
|
||
|
||
|
||
Printed all double excitations greater than 0.181720
|
||
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= 0.307132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140249 3.816361
|
||
2 0.313633 8.534399
|
||
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= 0.313633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140099 3.812289
|
||
2 0.313479 8.530203
|
||
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= 0.313479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140103 3.812386
|
||
2 0.313483 8.530301
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.772627570119198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.9092 %
|
||
|
||
||T1||/||T2|| : 9.5611
|
||
|
||
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 | | 0.988631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026767 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023039 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042842 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024360 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022319 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0864 % / 0.7839 %
|
||
|
||
||T1||/||T2|| : 10.6726
|
||
|
||
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 | | 0.984458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025760 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.030012 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.023501 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021010 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.020412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018658
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143737 3.911270
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143671 3.909474
|
||
|
||
Converged root to diff. 0.000066 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.942439863560296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1701 % / 0.9181 %
|
||
|
||
||T1||/||T2|| : 9.5335
|
||
|
||
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 | | 0.988445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026366 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023014 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.043327 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024696 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.914202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0904508248 2.4612921458
|
||
2 0.1159972034 3.1564444703
|
||
3 0.7418873117 20.1877806799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.995659554829928
|
||
@@ 8 2 -108.970113176185293
|
||
@@ 8 3 -108.344223067905830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution : 1.6323 %
|
||
|
||
||T1||/||T2|| : 7.7630
|
||
|
||
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 | | 0.700120 |
|
||
| 7 2 | 1 1 | 3 | | -0.700118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008872 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006118 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008872 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006118 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006079 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006079 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009437 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005791 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009437 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005791 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013551 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013551 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012017 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010026 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.011114 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005349 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014247 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016121 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015712 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005385 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016121 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005385 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012017 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.011114 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005349 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010027 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014247 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015712 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005877 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013528 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022281 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007906 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005239 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022281 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006538 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005885 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005327 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006633 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006007 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007906 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009192 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006202 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006487 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008058 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009206 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009206 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024384 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024384 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006487 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005272 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005322 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008058 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005877 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013528 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007906 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007906 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005240 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022281 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006007 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022281 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006538 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005885 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005327 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006633 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009192 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006202 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006487 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008058 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009206 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009206 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024384 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006487 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008058 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024384 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005272 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005322 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005412 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.020405 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019618 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014247 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007631 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011816 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007821 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006886 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006852 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012017 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019209 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006762 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007070 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008949 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012017 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005412 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014247 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.020405 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007631 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011816 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006886 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006852 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006762 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008949 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019618 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019209 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007070 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
Printed all double excitations greater than 0.005110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8814 %
|
||
|
||
Double Excitation Contribution : 3.1186 %
|
||
|
||
||T1||/||T2|| : 5.5737
|
||
|
||
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 | | 0.695107 |
|
||
| 7 2 | 1 1 | 3 | | 0.695108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044352 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074959 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044353 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6374 %
|
||
|
||
Double Excitation Contribution : 99.3626 %
|
||
|
||
||T1||/||T2|| : 0.0801
|
||
|
||
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 | | 0.041790 |
|
||
| 7 2 | 1 1 | 3 | | 0.041785 |
|
||
| 8 1 | 1 2 | 2 | | 0.052551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.689369 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.689599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.015967
|
||
|
||
Printed all double excitations greater than 0.199362
|
||
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= 0.741887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117146 3.187701
|
||
2 0.140049 3.810921
|
||
3 0.767428 20.882791
|
||
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= 0.767428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114015 3.102515
|
||
2 0.137187 3.733060
|
||
3 0.764209 20.795182
|
||
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= 0.764209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114417 3.113442
|
||
2 0.137559 3.743160
|
||
3 0.764624 20.806479
|
||
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= 0.764624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114370 3.112158
|
||
2 0.137513 3.741910
|
||
3 0.764571 20.805031
|
||
|
||
Converged root to diff. 0.000053 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.321539549749161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2783 %
|
||
|
||
Double Excitation Contribution : 1.7217 %
|
||
|
||
||T1||/||T2|| : 7.5552
|
||
|
||
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 | | 0.699591 |
|
||
| 7 2 | 1 1 | 3 | | -0.699591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009112 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006138 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009112 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006138 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006045 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006045 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010702 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006240 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010702 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006240 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013687 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013687 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012095 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.016518 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.016660 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007278 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014328 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016397 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015879 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005336 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016397 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005336 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012095 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009876 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.016660 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007278 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.016518 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009876 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014328 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015879 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005915 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013630 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022433 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008044 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005395 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005305 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022433 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006626 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005790 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006667 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006051 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008044 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009243 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006184 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006521 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008001 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009533 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009533 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024545 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024545 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006521 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005426 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.005398 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008001 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008305 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005915 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013630 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005305 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008044 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008044 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005395 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022433 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006051 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022433 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006626 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005790 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006667 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009243 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006184 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006521 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008001 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009533 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009533 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024545 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006521 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008001 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024545 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005426 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.005398 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008305 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018076 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019911 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014328 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007669 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011873 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007909 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006968 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006862 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012095 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005747 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008621 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019393 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006739 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007045 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009018 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012095 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014328 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008621 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005747 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018076 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007669 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011873 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006968 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006862 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006739 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009018 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019911 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019393 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007045 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
Printed all double excitations greater than 0.005249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7561 %
|
||
|
||
Double Excitation Contribution : 3.2439 %
|
||
|
||
||T1||/||T2|| : 5.4614
|
||
|
||
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 | | 0.694461 |
|
||
| 7 2 | 1 1 | 3 | | 0.694461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044799 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074708 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044799 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
Printed all double excitations greater than 0.036022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5996 %
|
||
|
||
Double Excitation Contribution : 99.4004 %
|
||
|
||
||T1||/||T2|| : 0.0777
|
||
|
||
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 | | 0.038372 |
|
||
| 7 2 | 1 1 | 3 | | 0.038369 |
|
||
| 8 1 | 1 2 | 2 | | 0.054180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.686900 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.015487
|
||
|
||
Printed all double excitations greater than 0.199400
|
||
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= 0.137513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157527 4.286537
|
||
2 0.177976 4.842977
|
||
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= 0.177976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155922 4.242849
|
||
2 0.176431 4.800933
|
||
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= 0.176431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155982 4.244498
|
||
2 0.176492 4.802599
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.909618121247789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9947 %
|
||
|
||
Double Excitation Contribution : 2.0053 %
|
||
|
||
||T1||/||T2|| : 6.9905
|
||
|
||
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 | | 0.698095 |
|
||
| 7 2 | 1 1 | 3 | | -0.698095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009732 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006104 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009732 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006104 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006032 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006032 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013211 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007092 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013211 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007092 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014005 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014005 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012176 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027062 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007539 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025632 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010268 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014400 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016801 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016076 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016801 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012176 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010087 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025632 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010268 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027062 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010087 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007539 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014400 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016076 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005965 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013777 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022630 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008280 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005677 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022630 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006707 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006689 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006116 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008280 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009313 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006119 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007879 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010099 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010099 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024739 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024739 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005710 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007879 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008401 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005965 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013777 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005677 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008280 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008280 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022630 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006116 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022630 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006707 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006689 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009313 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006119 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007879 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010099 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010099 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024739 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007879 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024739 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005710 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008401 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013296 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020207 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014400 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007700 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011882 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007989 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007124 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012176 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011845 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008773 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013275 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008690 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019482 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006044 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006684 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006986 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009133 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012176 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014400 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013275 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006044 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011845 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008690 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008773 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013296 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007700 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011882 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007124 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006684 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009133 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020207 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019482 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006986 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.197985
|
||
|
||
Printed all double excitations greater than 0.005664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4548 %
|
||
|
||
Double Excitation Contribution : 3.5452 %
|
||
|
||
||T1||/||T2|| : 5.2160
|
||
|
||
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 | | 0.692905 |
|
||
| 7 2 | 1 1 | 3 | | 0.692905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.044412 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072957 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.044412 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037657
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156806 4.266914
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156775 4.266059
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.929335579484089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9875 %
|
||
|
||
Double Excitation Contribution : 2.0125 %
|
||
|
||
||T1||/||T2|| : 6.9778
|
||
|
||
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 | | 0.698058 |
|
||
| 7 2 | 1 1 | 3 | | -0.698058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009743 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006103 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009743 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006103 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006031 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006031 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013267 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007113 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013267 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007113 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014009 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014009 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012177 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027263 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.007605 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025806 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.010329 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014401 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016799 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016071 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016799 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012177 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010091 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025806 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.010329 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027263 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010091 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.007605 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014401 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016071 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005967 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013779 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022632 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008286 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005685 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022632 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006708 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006688 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006118 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008286 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009315 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006116 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006570 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007875 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010106 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010106 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024742 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024742 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006570 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005715 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007875 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008407 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005967 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013779 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005685 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008286 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008286 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022632 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006118 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022632 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006708 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006688 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009315 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006116 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006570 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007875 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010106 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010106 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024742 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006570 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007875 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024742 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005715 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008407 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013210 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020205 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014401 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007702 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011881 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007987 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007129 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006849 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012177 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012043 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.008836 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013499 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008692 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019477 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006113 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006681 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006983 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009136 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012177 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014401 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013499 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006113 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012043 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008692 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.008836 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013210 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007702 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011881 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007129 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006849 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006681 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009136 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020205 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019477 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006983 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.720289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0874716404 2.3802244139
|
||
2 0.1177754079 3.2048318759
|
||
3 0.6194325017 16.8556157966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.998638739249273
|
||
@@ 8 2 -108.968334971694404
|
||
@@ 8 3 -108.466677877906633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4178 %
|
||
|
||
||T1||/||T2|| : 14.0776
|
||
|
||
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 | | 0.702769 |
|
||
| 7 2 | 1 1 | 3 | | 0.702769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199497
|
||
|
||
|
||
Printed all double excitations greater than 0.014171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.8864 %
|
||
|
||
||T1||/||T2|| : 10.0170
|
||
|
||
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 | | 0.701841 |
|
||
| 7 2 | 1 1 | 3 | | -0.701841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024393 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038111 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024393 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4335 % / 98.5018 %
|
||
|
||
||T1||/||T2|| : 0.1037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.031104 |
|
||
| 8 1 | 1 2 | 2 | | -0.096603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692038 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.020636
|
||
|
||
|
||
Printed all double excitations greater than 0.198933
|
||
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= 0.619433
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093762 2.551407
|
||
2 0.124275 3.381695
|
||
3 0.624602 16.996286
|
||
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= 0.624602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093478 2.543679
|
||
2 0.123979 3.373644
|
||
3 0.624348 16.989378
|
||
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= 0.624348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.093492 2.544054
|
||
2 0.123993 3.374030
|
||
3 0.624360 16.989712
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.461749930411344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0826 % / 0.4232 %
|
||
|
||
||T1||/||T2|| : 14.0253
|
||
|
||
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 | | 0.702673 |
|
||
| 7 2 | 1 1 | 3 | | 0.702673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015313 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.014224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.8872 %
|
||
|
||
||T1||/||T2|| : 10.0220
|
||
|
||
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 | | 0.701767 |
|
||
| 7 2 | 1 1 | 3 | | -0.701767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.024110 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037841 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.024110 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199012
|
||
|
||
|
||
Printed all double excitations greater than 0.019858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4352 % / 98.4858 %
|
||
|
||
||T1||/||T2|| : 0.1044
|
||
|
||
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 | | 0.031463 |
|
||
| 8 1 | 1 2 | 2 | | -0.097221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691828 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.020776
|
||
|
||
|
||
Printed all double excitations greater than 0.198918
|
||
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= 0.123993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111748 3.040831
|
||
2 0.143476 3.904168
|
||
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= 0.143476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111280 3.028074
|
||
2 0.142962 3.890193
|
||
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= 0.142962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111292 3.028413
|
||
2 0.142975 3.890556
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.943135086506473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0780 % / 0.4403 %
|
||
|
||
||T1||/||T2|| : 13.8542
|
||
|
||
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 | | 0.702347 |
|
||
| 7 2 | 1 1 | 3 | | 0.702347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015253 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.014399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0937 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 10.0644
|
||
|
||
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 | | 0.701527 |
|
||
| 7 2 | 1 1 | 3 | | -0.701527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.023002 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.036709 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.023002 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.036709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199020
|
||
|
||
|
||
Printed all double excitations greater than 0.019775
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112053 3.049120
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112035 3.048638
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.974074978327849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0778 % / 0.4411 %
|
||
|
||
||T1||/||T2|| : 13.8452
|
||
|
||
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 | | 0.702332 |
|
||
| 7 2 | 1 1 | 3 | | 0.702332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015248 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014408
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
Total MP2 energy: -109.1393325986
|
||
Total CC2 energy: -109.1774219550
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6464186 | 17.58994 | 141872.474 | 84.59 |
|
||
| ^1Ag | 2 | 0.7968651 | 21.68380 | 174891.673 | 33.50 |
|
||
| ^1Ag | 3 | 0.8326053 | 22.65634 | 182735.742 | 35.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5885996 | 16.01661 | 129182.673 | 95.52 |
|
||
| ^3Ag | 2 | 0.8372489 | 22.78270 | 183754.897 | 62.62 |
|
||
| ^3Ag | 3 | 0.8409482 | 22.88336 | 184566.786 | 54.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4705274 | 12.80370 | 103268.819 | 79.49 |
|
||
| ^1B3u | 2 | 0.9239207 | 25.14116 | 202777.152 | 67.44 |
|
||
| ^1B3u | 3 | 0.9988251 | 27.17941 | 219216.769 | 4.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3990491 | 10.85868 | 87581.152 | 95.59 |
|
||
| ^3B3u | 2 | 0.8918602 | 24.26875 | 195740.679 | 80.95 |
|
||
| ^3B3u | 3 | 0.9926406 | 27.01112 | 217859.424 | 87.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4705276 | 12.80371 | 103268.865 | 79.49 |
|
||
| ^1B2u | 2 | 0.9239208 | 25.14116 | 202777.176 | 67.44 |
|
||
| ^1B2u | 3 | 0.9988250 | 27.17941 | 219216.755 | 4.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3990497 | 10.85869 | 87581.287 | 95.59 |
|
||
| ^3B2u | 2 | 0.8918609 | 24.26877 | 195740.834 | 80.95 |
|
||
| ^3B2u | 3 | 0.9926402 | 27.01111 | 217859.337 | 87.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8326044 | 22.65632 | 182735.552 | 22.06 |
|
||
| ^1B1g | 2 | 0.8398201 | 22.85267 | 184319.212 | 21.22 |
|
||
| ^1B1g | 3 | 0.9085493 | 24.72288 | 199403.521 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8388488 | 22.82624 | 184106.035 | 51.70 |
|
||
| ^3B1g | 2 | 0.8409478 | 22.88335 | 184566.710 | 54.48 |
|
||
| ^3B1g | 3 | 0.9085484 | 24.72286 | 199403.313 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2809095 | 7.64394 | 61652.498 | 97.37 |
|
||
| ^1B1u | 2 | 0.3652341 | 9.93853 | 80159.619 | 96.34 |
|
||
| ^1B1u | 3 | 0.5567638 | 15.15031 | 122195.529 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1532469 | 4.17006 | 33633.800 | 99.43 |
|
||
| ^3B1u | 2 | 0.2043633 | 5.56101 | 44852.556 | 99.40 |
|
||
| ^3B1u | 3 | 0.3744101 | 10.18822 | 82173.524 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 |
|
||
| ^1B2g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 |
|
||
| ^1B2g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 |
|
||
| ^3B2g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 |
|
||
| ^3B2g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2436145 | 6.62909 | 53467.203 | 94.16 |
|
||
| ^1B3g | 2 | 0.4588574 | 12.48615 | 100707.558 | 97.56 |
|
||
| ^1B3g | 3 | 0.7142260 | 19.43508 | 156754.491 | 81.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2052927 | 5.58630 | 45056.538 | 98.41 |
|
||
| ^3B3g | 2 | 0.4094004 | 11.14035 | 89852.995 | 99.31 |
|
||
| ^3B3g | 3 | 0.6925488 | 18.84521 | 151996.885 | 96.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2501220 | 6.80617 | 54895.441 | 97.95 |
|
||
| ^1Au | 2 | 0.2809094 | 7.64393 | 61652.484 | 97.37 |
|
||
| ^1Au | 3 | 1.1183483 | 30.43181 | 245449.077 | 88.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2043549 | 5.56078 | 44850.711 | 99.40 |
|
||
| ^3Au | 2 | 0.2445011 | 6.65321 | 53661.782 | 99.19 |
|
||
| ^3Au | 3 | 1.1127152 | 30.27852 | 244212.763 | 96.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5310033956
|
||
2 ^1Ag -108.3805568505
|
||
3 ^1Ag -108.3448166425
|
||
1 ^3Ag -108.5888223808
|
||
2 ^3Ag -108.3401730323
|
||
3 ^3Ag -108.3364737916
|
||
1 ^1B3u -108.7068945919
|
||
2 ^1B3u -108.2535012615
|
||
3 ^1B3u -108.1785968554
|
||
1 ^3B3u -108.7783728633
|
||
2 ^3B3u -108.2855617893
|
||
3 ^3B3u -108.1847813727
|
||
1 ^1B2u -108.7068943807
|
||
2 ^1B2u -108.2535011517
|
||
3 ^1B2u -108.1785969148
|
||
1 ^3B2u -108.7783722445
|
||
2 ^3B2u -108.2855610841
|
||
3 ^3B2u -108.1847817704
|
||
1 ^1B1g -108.3448175095
|
||
2 ^1B1g -108.3376018258
|
||
3 ^1B1g -108.2688726528
|
||
1 ^3B1g -108.3385731319
|
||
2 ^3B1g -108.3364741406
|
||
3 ^3B1g -108.2688736006
|
||
1 ^1B1u -108.8965125024
|
||
2 ^1B1u -108.8121878538
|
||
3 ^1B1u -108.6206581548
|
||
1 ^3B1u -109.0241750837
|
||
2 ^3B1u -108.9730586716
|
||
3 ^3B1u -108.8030118289
|
||
1 ^1B2g -108.9338074508
|
||
2 ^1B2g -108.7185645548
|
||
3 ^1B2g -108.4631959352
|
||
1 ^3B2g -108.9721292603
|
||
2 ^3B2g -108.7680215823
|
||
3 ^3B2g -108.4848731850
|
||
1 ^1B3g -108.9338074508
|
||
2 ^1B3g -108.7185645548
|
||
3 ^1B3g -108.4631959352
|
||
1 ^3B3g -108.9721292603
|
||
2 ^3B3g -108.7680215823
|
||
3 ^3B3g -108.4848731850
|
||
1 ^1Au -108.9272999210
|
||
2 ^1Au -108.8965125672
|
||
3 ^1Au -108.0590736624
|
||
1 ^3Au -108.9730670753
|
||
2 ^3Au -108.9329208837
|
||
3 ^3Au -108.0647067220
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
Total RSTAR energy: -109.1774219550
|
||
Total CCSD energy: -109.0447060160
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2668760 | 7.26206 | 58572.505 | 0.55 |
|
||
| ^1Ag | 2 | 0.3343439 | 9.09796 | 73380.004 | 0.00 |
|
||
| ^1Ag | 3 | 0.4106975 | 11.17565 | 90137.676 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2658136 | 7.23316 | 58339.335 | 0.09 |
|
||
| ^3Ag | 2 | 0.4548734 | 12.37773 | 99833.171 | 2.77 |
|
||
| ^3Ag | 3 | 0.4632688 | 12.60619 | 101675.753 | 5.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3612481 | 9.83006 | 79284.791 | 20.85 |
|
||
| ^1B3u | 2 | 0.4654202 | 12.66473 | 102147.935 | 10.35 |
|
||
| ^1B3u | 3 | 0.5033624 | 13.69719 | 110475.269 | 55.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3346834 | 9.10720 | 73454.508 | 1.05 |
|
||
| ^3B3u | 2 | 0.3650373 | 9.93317 | 80116.433 | 77.64 |
|
||
| ^3B3u | 3 | 0.3926333 | 10.68410 | 86173.044 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3612481 | 9.83006 | 79284.789 | 20.85 |
|
||
| ^1B2u | 2 | 0.4654202 | 12.66473 | 102147.934 | 10.35 |
|
||
| ^1B2u | 3 | 0.5033628 | 13.69720 | 110475.359 | 55.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3346834 | 9.10720 | 73454.510 | 1.05 |
|
||
| ^3B2u | 2 | 0.3650372 | 9.93317 | 80116.395 | 77.64 |
|
||
| ^3B2u | 3 | 0.4154574 | 11.30517 | 91182.355 | 67.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3343440 | 9.09796 | 73380.019 | 0.00 |
|
||
| ^1B1g | 2 | 0.4106975 | 11.17565 | 90137.684 | 0.10 |
|
||
| ^1B1g | 3 | 0.4115843 | 11.19978 | 90332.314 | 1.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2658136 | 7.23316 | 58339.340 | 0.09 |
|
||
| ^3B1g | 2 | 0.3262650 | 8.87812 | 71606.896 | 0.29 |
|
||
| ^3B1g | 3 | 0.4332632 | 11.78969 | 95090.290 | 3.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2077727 | 5.65378 | 45600.834 | 95.66 |
|
||
| ^1B1u | 2 | 0.3205914 | 8.72374 | 70361.673 | 95.71 |
|
||
| ^1B1u | 3 | 0.6332402 | 17.23134 | 138980.155 | 89.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0432968 | 1.17817 | 9502.556 | 99.52 |
|
||
| ^3B1u | 2 | 0.1233473 | 3.35645 | 27071.607 | 99.42 |
|
||
| ^3B1u | 3 | 0.3235226 | 8.80350 | 71005.004 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 |
|
||
| ^1B2g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 |
|
||
| ^1B2g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 |
|
||
| ^3B2g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 |
|
||
| ^3B2g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2010255 | 5.47018 | 44119.991 | 94.52 |
|
||
| ^1B3g | 2 | 0.3834884 | 10.43525 | 84165.974 | 96.16 |
|
||
| ^1B3g | 3 | 0.5994654 | 16.31228 | 131567.447 | 50.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1540487 | 4.19188 | 33809.780 | 98.90 |
|
||
| ^3B3g | 2 | 0.3308268 | 9.00225 | 72608.083 | 99.15 |
|
||
| ^3B3g | 3 | 0.6117565 | 16.64674 | 134265.021 | 75.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1851451 | 5.03805 | 40634.654 | 97.21 |
|
||
| ^1Au | 2 | 0.2077728 | 5.65379 | 45600.860 | 95.66 |
|
||
| ^1Au | 3 | 0.9142019 | 24.87670 | 200644.133 | 0.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1233466 | 3.35643 | 27071.455 | 99.42 |
|
||
| ^3Au | 2 | 0.1629734 | 4.43473 | 35768.533 | 99.02 |
|
||
| ^3Au | 3 | 0.7202895 | 19.60007 | 158085.268 | 1.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7778300456
|
||
2 ^1Ag -108.7103621127
|
||
3 ^1Ag -108.6340085392
|
||
1 ^3Ag -108.7788924470
|
||
2 ^3Ag -108.5898326144
|
||
3 ^3Ag -108.5814371932
|
||
1 ^1B3u -108.6834579238
|
||
2 ^1B3u -108.5792857733
|
||
3 ^1B3u -108.5413436478
|
||
1 ^3B3u -108.7100226492
|
||
2 ^3B3u -108.6796686858
|
||
3 ^3B3u -108.6520727319
|
||
1 ^1B2u -108.6834579332
|
||
2 ^1B2u -108.5792857812
|
||
3 ^1B2u -108.5413432379
|
||
1 ^3B2u -108.7100226382
|
||
2 ^3B2u -108.6796688597
|
||
3 ^3B2u -108.6292486336
|
||
1 ^1B1g -108.7103620433
|
||
2 ^1B1g -108.6340085030
|
||
3 ^1B1g -108.6331217035
|
||
1 ^3B1g -108.7788924232
|
||
2 ^3B1g -108.7184409905
|
||
3 ^3B1g -108.6114427722
|
||
1 ^1B1u -108.8369333244
|
||
2 ^1B1u -108.7241146402
|
||
3 ^1B1u -108.4114658283
|
||
1 ^3B1u -109.0014091835
|
||
2 ^3B1u -108.9213586977
|
||
3 ^3B1u -108.7211834090
|
||
1 ^1B2g -108.8436805420
|
||
2 ^1B2g -108.6612176189
|
||
3 ^1B2g -108.4452406147
|
||
1 ^3B2g -108.8906573241
|
||
2 ^3B2g -108.7138792455
|
||
3 ^3B2g -108.4329495610
|
||
1 ^1B3g -108.8436805420
|
||
2 ^1B3g -108.6612176189
|
||
3 ^1B3g -108.4452406147
|
||
1 ^3B3g -108.8906573241
|
||
2 ^3B3g -108.7138792455
|
||
3 ^3B3g -108.4329495610
|
||
1 ^1Au -108.8595609078
|
||
2 ^1Au -108.8369332061
|
||
3 ^1Au -108.1305040730
|
||
1 ^3Au -108.9213593884
|
||
2 ^3Au -108.8817325885
|
||
3 ^3Au -108.3244165296
|
||
|
||
|
||
Total SCF energy: -108.6071819513
|
||
Total RSTAR energy: -109.0447060160
|
||
Total CC3 energy: -109.0861103796
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2189782 | 5.95870 | 48060.151 | 0.42 |
|
||
| ^1Ag | 2 | 0.2946222 | 8.01708 | 64662.089 | 0.00 |
|
||
| ^1Ag | 3 | 0.3516713 | 9.56946 | 77182.935 | 0.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.2215425 | 6.02848 | 48622.963 | 0.09 |
|
||
| ^3Ag | 2 | 0.3917725 | 10.66067 | 85984.120 | 1.24 |
|
||
| ^3Ag | 3 | 0.3965245 | 10.78998 | 87027.076 | 4.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 |
|
||
| ^1B3u | 2 | 0.3541008 | 9.63557 | 77716.132 | 0.01 |
|
||
| ^1B3u | 3 | 0.3990184 | 10.85784 | 87574.415 | 1.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2658028 | 7.23286 | 58336.980 | 1.54 |
|
||
| ^3B3u | 2 | 0.3054776 | 8.31247 | 67044.588 | 27.35 |
|
||
| ^3B3u | 3 | 0.3284394 | 8.93729 | 72084.118 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2974376 | 8.09369 | 65280.012 | 10.15 |
|
||
| ^1B2u | 2 | 0.3541008 | 9.63557 | 77716.133 | 0.01 |
|
||
| ^1B2u | 3 | 0.3990182 | 10.85784 | 87574.378 | 1.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2658028 | 7.23286 | 58336.982 | 1.54 |
|
||
| ^3B2u | 2 | 0.3054773 | 8.31246 | 67044.516 | 27.35 |
|
||
| ^3B2u | 3 | 0.3284400 | 8.93731 | 72084.256 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2946207 | 8.01704 | 64661.775 | 0.00 |
|
||
| ^1B1g | 2 | 0.3516708 | 9.56945 | 77182.816 | 0.18 |
|
||
| ^1B1g | 3 | 0.3639251 | 9.90291 | 79872.327 | 0.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2215424 | 6.02848 | 48622.943 | 0.09 |
|
||
| ^3B1g | 2 | 0.2731396 | 7.43251 | 59947.205 | 0.25 |
|
||
| ^3B1g | 3 | 0.3787540 | 10.30642 | 83126.899 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1764913 | 4.80257 | 38735.373 | 96.45 |
|
||
| ^1B1u | 2 | 0.2417299 | 6.57780 | 53053.573 | 96.72 |
|
||
| ^1B1u | 3 | 0.5037376 | 13.70740 | 110557.628 | 91.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0498798 | 1.35730 | 10947.340 | 99.49 |
|
||
| ^3B1u | 2 | 0.1120375 | 3.04870 | 24589.389 | 99.48 |
|
||
| ^3B1u | 3 | 0.3139163 | 8.54210 | 68896.674 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 |
|
||
| ^1B2g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 |
|
||
| ^1B2g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 |
|
||
| ^3B2g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 |
|
||
| ^3B2g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1859599 | 5.06023 | 40813.478 | 94.65 |
|
||
| ^1B3g | 2 | 0.3580288 | 9.74246 | 78578.248 | 96.06 |
|
||
| ^1B3g | 3 | 0.5357862 | 14.57948 | 117591.472 | 35.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1436705 | 3.90947 | 31532.033 | 98.91 |
|
||
| ^3B3g | 2 | 0.3134828 | 8.53030 | 68801.523 | 99.13 |
|
||
| ^3B3g | 3 | 0.5340011 | 14.53091 | 117199.698 | 17.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1567748 | 4.26606 | 34408.091 | 97.99 |
|
||
| ^1Au | 2 | 0.1764923 | 4.80260 | 38735.573 | 96.45 |
|
||
| ^1Au | 3 | 0.7645708 | 20.80503 | 167803.899 | 0.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1120354 | 3.04864 | 24588.928 | 99.48 |
|
||
| ^3Au | 2 | 0.1429753 | 3.89056 | 31379.449 | 99.02 |
|
||
| ^3Au | 3 | 0.6243604 | 16.98971 | 137031.278 | 1.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8671322152
|
||
2 ^1Ag -108.7914882212
|
||
3 ^1Ag -108.7344390471
|
||
1 ^3Ag -108.8645678560
|
||
2 ^3Ag -108.6943379008
|
||
3 ^3Ag -108.6895858396
|
||
1 ^1B3u -108.7886727566
|
||
2 ^1B3u -108.7320096227
|
||
3 ^1B3u -108.6870919836
|
||
1 ^3B3u -108.8203075369
|
||
2 ^3B3u -108.7806327559
|
||
3 ^3B3u -108.7576709704
|
||
1 ^1B2u -108.7886727564
|
||
2 ^1B2u -108.7320096200
|
||
3 ^1B2u -108.6870921509
|
||
1 ^3B2u -108.8203075308
|
||
2 ^3B2u -108.7806330847
|
||
3 ^3B2u -108.7576703389
|
||
1 ^1B1g -108.7914896528
|
||
2 ^1B1g -108.7344395931
|
||
3 ^1B1g -108.7221852790
|
||
1 ^3B1g -108.8645679476
|
||
2 ^3B1g -108.8129708132
|
||
3 ^3B1g -108.7073563553
|
||
1 ^1B1u -108.9096190327
|
||
2 ^1B1u -108.8443805110
|
||
3 ^1B1u -108.5823727562
|
||
1 ^3B1u -109.0362306277
|
||
2 ^3B1u -108.9740728796
|
||
3 ^3B1u -108.7721940328
|
||
1 ^1B2g -108.9001504885
|
||
2 ^1B2g -108.7280815359
|
||
3 ^1B2g -108.5503242058
|
||
1 ^3B2g -108.9424398636
|
||
2 ^3B2g -108.7726275701
|
||
3 ^3B2g -108.5521092593
|
||
1 ^1B3g -108.9001504885
|
||
2 ^1B3g -108.7280815359
|
||
3 ^1B3g -108.5503242058
|
||
1 ^3B3g -108.9424398636
|
||
2 ^3B3g -108.7726275701
|
||
3 ^3B3g -108.5521092593
|
||
1 ^1Au -108.9293355795
|
||
2 ^1Au -108.9096181212
|
||
3 ^1Au -108.3215395497
|
||
1 ^3Au -108.9740749783
|
||
2 ^3Au -108.9431350865
|
||
3 ^3Au -108.4617499304
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1549.712 297.459
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:59 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 50 seconds
|
||
Total wall time used in DALTON: 4 minutes 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:59 2019
|
||
Host name : nazare077.cluster
|