16122 lines
658 KiB
Plaintext
16122 lines
658 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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||
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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 09:11:08 2019
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Host name : nazare089.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
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.500
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.25000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 1.2500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
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: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.253938 0.000000 1.000000 0.000000
|
||
IC 12.253938 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 41242.17 MHz ( 1.375691 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.600000000000 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: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-15.678883 -1.278400 -0.515244
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.679149 -0.838869 -0.287055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.406188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.406188
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:08 2019
|
||
Host name : nazare089.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 -108.641744213 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015069
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.821419795 2.69D-01 -1.80D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008526
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.826242663 6.53D-02 -4.82D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011197
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.826598875 1.29D-02 -3.56D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010626
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.826614005 1.69D-03 -1.51D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010705
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.826614271 1.55D-04 -2.67D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010691
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.826614273 2.22D-05 -2.26D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010692
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.826614273 1.78D-06 -5.47D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010691
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.826614273 1.86D-07 -3.13D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.826614273492 1.86D-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 -15.75064527 -1.32102558 -0.60087073 0.84793140 0.90588973
|
||
1.83554902 2.48281012 3.77257333
|
||
|
||
2 B3u -0.52874709 0.91442687 1.72398424
|
||
|
||
3 B2u -0.52874709 0.91442687 1.72398424
|
||
|
||
4 B1g 1.83554902
|
||
|
||
5 B1u -15.74938532 -0.84173407 0.45622165 0.89170737 1.39067156
|
||
2.16776686 3.05905611 4.08106884
|
||
|
||
6 B2g 0.07249055 1.01448135 2.73966836
|
||
|
||
7 B3g 0.07249055 1.01448135 2.73966836
|
||
|
||
8 Au 2.16776686
|
||
|
||
E(LUMO) : 0.07249055 au (symmetry 6)
|
||
- E(HOMO) : -0.52874709 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.60123764 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.826614273492
|
||
@ Nuclear repulsion: 19.600000000000
|
||
@ Electronic energy: -128.426614273492
|
||
|
||
@ Final gradient norm: 0.000000186167
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:08 2019
|
||
Host name : nazare089.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 0.7071 0.0013 -0.0083 0.4258 0.0085 0.0000 0.2000
|
||
2 N :s 0.0013 0.6654 0.2060 1.7793 -0.0726 0.0000 0.7279
|
||
3 N :s 0.0009 -0.1386 0.1683 -2.1946 0.3090 -0.0000 -0.7672
|
||
4 N :pz -0.0017 -0.2383 0.6742 0.0596 -0.8654 -0.0000 -0.5842
|
||
5 N :pz 0.0012 0.0670 -0.0720 0.0491 1.2359 0.0000 0.6591
|
||
6 N :dxx -0.0006 -0.0045 0.0023 0.0964 -0.0350 -0.3405 0.2710
|
||
7 N :dyy -0.0006 -0.0045 0.0023 0.0964 -0.0350 0.3405 0.2710
|
||
8 N :dzz -0.0005 0.0171 -0.0203 0.1607 0.0604 -0.0000 -0.3306
|
||
|
||
Orbital 8
|
||
1 N :s 0.2137
|
||
2 N :s 2.1993
|
||
3 N :s -0.3382
|
||
4 N :pz -0.0832
|
||
6 N :dxx -0.5481
|
||
7 N :dyy -0.5481
|
||
8 N :dzz -0.4980
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6108 -1.0319 0.2421
|
||
2 N :px 0.0172 1.1037 -0.1121
|
||
3 N :dxz -0.0402 0.0770 0.6166
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6108 -1.0319 0.2421
|
||
2 N :py 0.0172 1.1037 -0.1121
|
||
3 N :dyz -0.0402 0.0770 0.6166
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6811
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 0.0085 0.0157 -0.0839 0.6417 -0.0000 -0.1951
|
||
2 N :s 0.0008 0.7134 -0.3970 -0.2867 2.5167 -0.0000 -0.5204
|
||
3 N :s -0.0005 0.0249 -1.4480 -0.1928 -5.8851 0.0000 2.9360
|
||
4 N :pz -0.0018 0.2509 0.4836 -1.0378 -0.3070 0.0000 -0.7621
|
||
5 N :pz 0.0016 -0.0369 1.2874 1.5311 2.2667 -0.0000 -1.2176
|
||
6 N :dxx -0.0005 0.0009 -0.0038 -0.0085 0.1297 -0.3682 -0.3198
|
||
7 N :dyy -0.0005 0.0009 -0.0038 -0.0085 0.1297 0.3682 -0.3198
|
||
8 N :dzz 0.0001 -0.0083 -0.0030 -0.1451 0.0982 -0.0000 0.6796
|
||
|
||
Orbital 8
|
||
1 N :s 0.0464
|
||
2 N :s 1.6241
|
||
3 N :s 1.6021
|
||
4 N :pz 0.3676
|
||
5 N :pz -0.8650
|
||
6 N :dxx -0.6073
|
||
7 N :dyy -0.6073
|
||
8 N :dzz -0.7015
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6567 -1.0562 -0.0390
|
||
2 N :px 0.2330 1.5244 -0.3296
|
||
3 N :dxz 0.0121 -0.0077 0.9104
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6567 -1.0562 -0.0390
|
||
2 N :py 0.2330 1.5244 -0.3296
|
||
3 N :dyz 0.0121 -0.0077 0.9104
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7363
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:08 2019
|
||
Host name : nazare089.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 -15.7506
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7494
|
||
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 : -109.2186559217661284
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2179700878681814
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2305952127716040
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2330428745374178
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2330674030491622
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2330816712701420
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2330828248603609
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2330828422755644
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2330828749028484
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2330828518846602
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2330828525473407
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.233082852547
|
||
Final 2-norm of the CC vector function: 1.55715199D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total MP2 energy: -109.2186559218
|
||
|
||
Total CC2 energy: -109.2330828525
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.977
|
||
Start vector guessed from diagonal
|
||
... selected element no.531
|
||
Start vector guessed from diagonal
|
||
... selected element no.974
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8155452734 22.1921157738
|
||
2 0.9909061347 26.9639275474
|
||
3 1.0093056398 27.4646035489
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.417537579196903
|
||
@@ 1 2 -108.242176717844373
|
||
@@ 1 3 -108.223777212782991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7595 %
|
||
|
||
Double Excitation Contribution : 9.2405 %
|
||
|
||
||T1||/||T2|| : 3.1340
|
||
|
||
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 | | 0.939090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.067210 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.062124 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.070456 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.152907 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.070450 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.152911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.190536
|
||
|
||
Printed all double excitations greater than 0.060797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2945 %
|
||
|
||
Double Excitation Contribution : 20.7055 %
|
||
|
||
||T1||/||T2|| : 1.9569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.475596 |
|
||
| 1 1 | 2 2 | 7 | | -0.394572 |
|
||
| 2 2 | 1 1 | 11 | | 0.444302 |
|
||
| 3 3 | 1 1 | 13 | | 0.444293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.170866 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.292509 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.170870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.178095
|
||
|
||
Printed all double excitations greater than 0.091006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.9344 %
|
||
|
||
Double Excitation Contribution : 17.0656 %
|
||
|
||
||T1||/||T2|| : 2.2045
|
||
|
||
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 | | -0.641671 |
|
||
| 3 3 | 1 1 | 13 | | 0.641699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244763 |
|
||
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.116056 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.244774 |
|
||
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.116063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.182137
|
||
|
||
Printed all double excitations greater than 0.082621
|
||
|
||
--------------------------
|
||
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.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
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 0.7623600279 20.7448716265
|
||
2 0.9438617254 25.6837840516
|
||
3 1.0009073865 27.2360754515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.470722824612423
|
||
@@ 1 2 -108.289221127123142
|
||
@@ 1 3 -108.232175466087511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8984 % / 1.8447 %
|
||
|
||
||T1||/||T2|| : 5.9544
|
||
|
||
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 | | -0.963725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.034949 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.054107 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.069597 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.034949 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.054107 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.069597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.197238
|
||
|
||
|
||
Printed all double excitations greater than 0.033125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5413 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5337 % / 0.9250 %
|
||
|
||
||T1||/||T2|| : 6.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.688856 |
|
||
| 1 1 | 2 2 | 7 | | -0.348440 |
|
||
| 2 2 | 1 1 | 11 | | -0.409272 |
|
||
| 3 3 | 1 1 | 13 | | -0.409272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 506 | 0.032194 |
|
||
| 7 5 3 1 | 1 2 1 2 | 16 8 | (+) 548 | 0.032194 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.091894 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039092 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.197526
|
||
|
||
|
||
Printed all double excitations greater than 0.031360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0946 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8335 % / 1.0719 %
|
||
|
||
||T1||/||T2|| : 4.9604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.556771 |
|
||
| 1 1 | 2 2 | 7 | | 0.270148 |
|
||
| 2 2 | 1 1 | 11 | | -0.530509 |
|
||
| 3 3 | 1 1 | 13 | | -0.530509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 506 | -0.041179 |
|
||
| 7 5 3 1 | 1 2 1 2 | 16 8 | (-) 548 | -0.041179 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.147504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
|
||
Printed all double excitations greater than 0.039524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.788
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4908829352 13.3576041518
|
||
2 0.9996639391 27.2022395285
|
||
3 1.0506378680 28.5893106913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.742199917349566
|
||
@@ 2 2 -108.233418913416145
|
||
@@ 2 3 -108.182444984562821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1178 %
|
||
|
||
Double Excitation Contribution : 11.8822 %
|
||
|
||
||T1||/||T2|| : 2.7232
|
||
|
||
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 | | 0.931132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.072963 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070371 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.205074 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.166151 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.100307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.187742
|
||
|
||
Printed all double excitations greater than 0.068941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0556 %
|
||
|
||
Double Excitation Contribution : 10.9444 %
|
||
|
||
||T1||/||T2|| : 2.8526
|
||
|
||
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 | | 0.930411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.093629 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.156519 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.138155 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.110080 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090812 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6156 %
|
||
|
||
Double Excitation Contribution : 4.3844 %
|
||
|
||
||T1||/||T2|| : 4.6699
|
||
|
||
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 | | 0.965895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.048638 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.080201 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.075023 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.054759 |
|
||
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.046766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3983820198 10.8405262041
|
||
2 0.9759576769 26.5571593192
|
||
3 1.0155778185 27.6352782139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.834700832711590
|
||
@@ 2 2 -108.257125175631401
|
||
@@ 2 3 -108.217505034060892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6198 % / 1.8017 %
|
||
|
||
||T1||/||T2|| : 6.3480
|
||
|
||
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 | | 0.980666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.035497 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032870 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.056383 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.056074 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.073957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
|
||
Printed all double excitations greater than 0.031122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9963 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1611 % / 2.8427 %
|
||
|
||
||T1||/||T2|| : 4.8966
|
||
|
||
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 | | 0.397529 |
|
||
| 2 1 | 1 2 | 3 | | -0.883911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.094285 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.072999 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.076991 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.045718 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.041913 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.041042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
|
||
Printed all double excitations greater than 0.040019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4180 % / 1.1310 %
|
||
|
||
||T1||/||T2|| : 7.9724
|
||
|
||
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 | | -0.910017 |
|
||
| 2 1 | 1 2 | 3 | | -0.361442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.043805 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.029607 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030112 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.026835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4908822085 13.3575843773
|
||
2 0.9996641657 27.2022456931
|
||
3 1.0506374159 28.5892983897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.742200644048765
|
||
@@ 3 2 -108.233418686872028
|
||
@@ 3 3 -108.182445436635177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1178 %
|
||
|
||
Double Excitation Contribution : 11.8822 %
|
||
|
||
||T1||/||T2|| : 2.7232
|
||
|
||
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 | | 0.931132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.100308 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.070373 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.166153 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.072969 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.205069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.187742
|
||
|
||
Printed all double excitations greater than 0.068941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0559 %
|
||
|
||
Double Excitation Contribution : 10.9441 %
|
||
|
||
||T1||/||T2|| : 2.8526
|
||
|
||
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 | | -0.930412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.110077 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.138156 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.156513 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.093626 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.089374 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.090813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6154 %
|
||
|
||
Double Excitation Contribution : 4.3846 %
|
||
|
||
||T1||/||T2|| : 4.6698
|
||
|
||
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 | | 0.965893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.048657 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.075025 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.080204 |
|
||
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | -0.046766 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | -0.054759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.195566
|
||
|
||
Printed all double excitations greater than 0.041879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3983827853 10.8405470347
|
||
2 0.9759575382 26.5571555434
|
||
3 1.0155794597 27.6353228745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.834700067202249
|
||
@@ 3 2 -108.257125314391857
|
||
@@ 3 3 -108.217503392815431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6197 % / 1.8017 %
|
||
|
||
||T1||/||T2|| : 6.3481
|
||
|
||
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 | | 0.980666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.032872 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.073958 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.035496 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.056383 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.056073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197564
|
||
|
||
|
||
Printed all double excitations greater than 0.031122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9962 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1611 % / 2.8427 %
|
||
|
||
||T1||/||T2|| : 4.8966
|
||
|
||
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 | | -0.397526 |
|
||
| 3 1 | 1 2 | 3 | | 0.883911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.045718 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.076994 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.094284 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041042 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041913 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.072999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
|
||
Printed all double excitations greater than 0.040019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4180 % / 1.1309 %
|
||
|
||
||T1||/||T2|| : 7.9725
|
||
|
||
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 | | 0.910002 |
|
||
| 3 1 | 1 2 | 3 | | 0.361472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026838 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030109 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.043813 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198445
|
||
|
||
|
||
Printed all double excitations greater than 0.024891
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.669
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0093057009 27.4646052124
|
||
2 1.0161163923 27.6499335533
|
||
3 1.2024752928 32.7210171963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.223777151649131
|
||
@@ 4 2 -108.216966460231916
|
||
@@ 4 3 -108.030607559714127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9296 %
|
||
|
||
Double Excitation Contribution : 26.0704 %
|
||
|
||
||T1||/||T2|| : 1.6840
|
||
|
||
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 | | -0.605851 |
|
||
| 3 2 | 1 1 | 3 | | -0.605845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.214404 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.247791 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.247794 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.214406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.171965
|
||
|
||
Printed all double excitations greater than 0.102118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6536 %
|
||
|
||
Double Excitation Contribution : 24.3464 %
|
||
|
||
||T1||/||T2|| : 1.7628
|
||
|
||
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 | | -0.613077 |
|
||
| 3 2 | 1 1 | 3 | | 0.613079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.223962 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.223962 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.223961 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.223961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.173958
|
||
|
||
Printed all double excitations greater than 0.098684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.680956 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.730577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9987
|
||
|
||
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 1.0021852627 27.2708482334
|
||
2 1.0153192680 27.6282426985
|
||
3 1.2024753536 32.7210188501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.230897589827009
|
||
@@ 4 2 -108.217763584502393
|
||
@@ 4 3 -108.030607498938409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3534 % / 5.7149 %
|
||
|
||
||T1||/||T2|| : 3.9344
|
||
|
||
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 | | 0.683524 |
|
||
| 3 2 | 1 1 | 3 | | 0.683512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.097197 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.115134 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.115137 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.097199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.193837
|
||
|
||
|
||
Printed all double excitations greater than 0.049268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3694 % / 7.5361 %
|
||
|
||
||T1||/||T2|| : 3.4131
|
||
|
||
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 | | 0.676414 |
|
||
| 3 2 | 1 1 | 3 | | -0.676409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.103883 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.142210 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.142211 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.103883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.191932
|
||
|
||
|
||
Printed all double excitations greater than 0.056234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0004
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.621943 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.781038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
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 0.3041410976 8.2761002603
|
||
2 0.4691821981 12.7670970557
|
||
3 0.7051873242 19.1891232177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.928941754967411
|
||
@@ 5 2 -108.763900654495089
|
||
@@ 5 3 -108.527895528386296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8315 %
|
||
|
||
Double Excitation Contribution : 2.1685 %
|
||
|
||
||T1||/||T2|| : 6.7167
|
||
|
||
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 | | 0.696307 |
|
||
| 7 3 | 1 1 | 16 | | -0.696307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035625 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.029874 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.029874 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035625 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.031030 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.038552 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.031030 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.038552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
Printed all double excitations greater than 0.029452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3892 %
|
||
|
||
Double Excitation Contribution : 2.6108 %
|
||
|
||
||T1||/||T2|| : 6.1075
|
||
|
||
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 | | -0.448677 |
|
||
| 6 2 | 1 1 | 13 | | 0.602605 |
|
||
| 7 3 | 1 1 | 16 | | 0.602605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045711 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045711 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037536 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
Printed all double excitations greater than 0.032316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6278 %
|
||
|
||
Double Excitation Contribution : 5.3722 %
|
||
|
||
||T1||/||T2|| : 4.1969
|
||
|
||
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 | | 0.882772 |
|
||
| 6 2 | 1 1 | 13 | | 0.249412 |
|
||
| 7 3 | 1 1 | 16 | | 0.249412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.066834 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058904 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.102254 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.102254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194554
|
||
|
||
Printed all double excitations greater than 0.046356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1895282825 5.1573269128
|
||
2 0.2361111329 6.4249107537
|
||
3 0.5722214795 15.5709385305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.043554570081994
|
||
@@ 5 2 -108.996971719644748
|
||
@@ 5 3 -108.660861373096452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.3061 %
|
||
|
||
||T1||/||T2|| : 14.5893
|
||
|
||
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 | | 0.698222 |
|
||
| 7 3 | 1 1 | 16 | | 0.698222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013810 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.013677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.3714 %
|
||
|
||
||T1||/||T2|| : 14.1962
|
||
|
||
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 | | -0.700223 |
|
||
| 7 3 | 1 1 | 16 | | 0.700223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014056 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4518 % / 0.9278 %
|
||
|
||
||T1||/||T2|| : 8.4546
|
||
|
||
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 | | 0.970491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046812 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046812 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037101 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2675896968 7.2814860511
|
||
2 0.6614519790 17.9990239379
|
||
3 0.8828475104 24.0235028047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.965493155717937
|
||
@@ 6 2 -108.571630873512760
|
||
@@ 6 3 -108.350235342133445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8621 %
|
||
|
||
Double Excitation Contribution : 5.1379 %
|
||
|
||
||T1||/||T2|| : 4.2969
|
||
|
||
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 | | 0.968159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 |
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126096 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.103736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.194794
|
||
|
||
Printed all double excitations greater than 0.045334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7833 %
|
||
|
||
Double Excitation Contribution : 2.2167 %
|
||
|
||
||T1||/||T2|| : 6.6416
|
||
|
||
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 | | 0.966731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 |
|
||
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.033499 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043953 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.031775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
Printed all double excitations greater than 0.029777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8642 %
|
||
|
||
Double Excitation Contribution : 14.1358 %
|
||
|
||
||T1||/||T2|| : 2.4646
|
||
|
||
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 | | 0.903072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.261702 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.169187 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.185326
|
||
|
||
Printed all double excitations greater than 0.075195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2249478747 6.1211430464
|
||
2 0.6058240956 16.4853122280
|
||
3 0.8545268767 23.2528591596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.008134977821058
|
||
@@ 6 2 -108.627258756986521
|
||
@@ 6 3 -108.378555975846368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4236 % / 0.9241 %
|
||
|
||
||T1||/||T2|| : 8.5557
|
||
|
||
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 | | 0.986434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.039314 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050852 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.039272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.4347 %
|
||
|
||
||T1||/||T2|| : 13.3512
|
||
|
||
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 | | 0.958112 |
|
||
| 5 2 | 2 1 | 8 | | -0.199941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 1.8210 %
|
||
|
||
||T1||/||T2|| : 6.7783
|
||
|
||
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 | | 0.958399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.080029 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030229 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.046895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2675896968 7.2814860511
|
||
2 0.6614519790 17.9990239379
|
||
3 0.8828475104 24.0235028047
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.965493155717937
|
||
@@ 7 2 -108.571630873512774
|
||
@@ 7 3 -108.350235342133445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8621 %
|
||
|
||
Double Excitation Contribution : 5.1379 %
|
||
|
||
||T1||/||T2|| : 4.2969
|
||
|
||
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 | | 0.968159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066676 |
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.049733 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.103736 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.194794
|
||
|
||
Printed all double excitations greater than 0.045334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7833 %
|
||
|
||
Double Excitation Contribution : 2.2167 %
|
||
|
||
||T1||/||T2|| : 6.6416
|
||
|
||
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 | | 0.966731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.031537 |
|
||
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.033499 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043953 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.031775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
Printed all double excitations greater than 0.029777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8642 %
|
||
|
||
Double Excitation Contribution : 14.1358 %
|
||
|
||
||T1||/||T2|| : 2.4646
|
||
|
||
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 | | 0.903072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.169187 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.261702 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.185326
|
||
|
||
Printed all double excitations greater than 0.075195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2249478747 6.1211430464
|
||
2 0.6058240956 16.4853122280
|
||
3 0.8545268767 23.2528591596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.008134977821058
|
||
@@ 7 2 -108.627258756986521
|
||
@@ 7 3 -108.378555975846368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4236 % / 0.9241 %
|
||
|
||
||T1||/||T2|| : 8.5557
|
||
|
||
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 | | 0.986434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.023743 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.039272 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050852 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.039314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4421 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 0.4347 %
|
||
|
||
||T1||/||T2|| : 13.3512
|
||
|
||
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 | | 0.958112 |
|
||
| 5 3 | 2 1 | 9 | | -0.199941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 1.8210 %
|
||
|
||
||T1||/||T2|| : 6.7783
|
||
|
||
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 | | 0.958399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030229 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.080029 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.046895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2785469817 7.5796489386
|
||
2 0.3041407564 8.2760909775
|
||
3 1.1608507022 31.5883544688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.954535870883959
|
||
@@ 8 2 -108.928942096104393
|
||
@@ 8 3 -108.072232150316282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2992 %
|
||
|
||
Double Excitation Contribution : 1.7008 %
|
||
|
||
||T1||/||T2|| : 7.6023
|
||
|
||
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 | | -0.697268 |
|
||
| 7 2 | 1 1 | 3 | | 0.697269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.027991 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.026594 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.026590 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.027994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
Printed all double excitations greater than 0.026083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8315 %
|
||
|
||
Double Excitation Contribution : 2.1685 %
|
||
|
||
||T1||/||T2|| : 6.7167
|
||
|
||
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 | | 0.696292 |
|
||
| 7 2 | 1 1 | 3 | | 0.696323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.029644 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029640 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.031031 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038552 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.031034 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197820
|
||
|
||
Printed all double excitations greater than 0.029452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3401 %
|
||
|
||
Double Excitation Contribution : 7.6599 %
|
||
|
||
||T1||/||T2|| : 3.4720
|
||
|
||
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 | | 0.676168 |
|
||
| 7 2 | 2 1 | 4 | | 0.676145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.089634 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.105561 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.105559 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.089635 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.064135 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.064138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.192187
|
||
|
||
Printed all double excitations greater than 0.055353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2361054174 6.4247552270
|
||
2 0.2741476063 7.4599358442
|
||
3 1.1510174574 31.3207782644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.996977435144984
|
||
@@ 8 2 -108.958935246287126
|
||
@@ 8 3 -108.082065395195471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.3716 %
|
||
|
||
||T1||/||T2|| : 14.1932
|
||
|
||
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 | | 0.700219 |
|
||
| 7 2 | 1 1 | 3 | | 0.700225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.014436 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.014435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5216 %
|
||
|
||
||T1||/||T2|| : 12.1696
|
||
|
||
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 | | 0.700848 |
|
||
| 7 2 | 1 1 | 3 | | -0.700839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019144 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.016379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.5707 %
|
||
|
||
||T1||/||T2|| : 7.1928
|
||
|
||
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 | | 0.695344 |
|
||
| 7 2 | 2 1 | 4 | | 0.695365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.039273 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.047305 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.047306 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.039272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
|
||
Printed all double excitations greater than 0.027541
|
||
|
||
|
||
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 : -109.2330828525473407
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1615972134701735
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1849704651730235
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1896092355845269
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1925177487268144
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1929789529839070
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1930514545671684
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1930728914799857
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1930739225877858
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1930732996888906
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1930732512829536
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1930731642921586
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1930732246078009
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1930732123393710
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1930732219712468
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.193073221971
|
||
Final 2-norm of the CC vector function: 4.60943767D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total RSTAR energy: -109.2330828525
|
||
|
||
Total CCSD energy: -109.1930732220
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4615761258 12.5601253014
|
||
2 0.6082537049 16.5514252611
|
||
3 0.6219755262 16.9248150136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.731497096166990
|
||
@@ 1 2 -108.584819517072475
|
||
@@ 1 3 -108.571097695734267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5781 %
|
||
|
||
Double Excitation Contribution : 99.4219 %
|
||
|
||
||T1||/||T2|| : 0.0763
|
||
|
||
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 | | -0.045224 |
|
||
| 2 2 | 2 1 | 12 | | 0.016324 |
|
||
| 3 3 | 1 1 | 13 | | -0.045224 |
|
||
| 3 3 | 2 1 | 14 | | 0.016324 |
|
||
| 5 5 | 1 1 | 15 | | 0.031048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.385790 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.385790 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.781400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.015206
|
||
|
||
Printed all double excitations greater than 0.199421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1595 %
|
||
|
||
Double Excitation Contribution : 99.8405 %
|
||
|
||
||T1||/||T2|| : 0.0400
|
||
|
||
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 | | -0.026456 |
|
||
| 2 2 | 2 1 | 12 | | 0.009473 |
|
||
| 3 3 | 1 1 | 13 | | 0.026445 |
|
||
| 3 3 | 2 1 | 14 | | -0.009469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.689421 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.689457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.007986
|
||
|
||
Printed all double excitations greater than 0.199840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8114 %
|
||
|
||
Double Excitation Contribution : 95.1886 %
|
||
|
||
||T1||/||T2|| : 0.2248
|
||
|
||
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 | | 0.145959 |
|
||
| 2 2 | 2 1 | 12 | | -0.050483 |
|
||
| 3 3 | 1 1 | 13 | | -0.145970 |
|
||
| 3 3 | 2 1 | 14 | | 0.050487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.588747 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.588877 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.277246 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.277256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.043870
|
||
|
||
Printed all double excitations greater than 0.195129
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6634410166 18.0531484042
|
||
2 0.7504659928 20.4212184669
|
||
3 0.8748632836 23.8062409408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.529632205338885
|
||
@@ 1 2 -108.442607229161268
|
||
@@ 1 3 -108.318209938385749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1451 %
|
||
|
||
Double Excitation Contribution (+/-): 83.9107 % / 7.9442 %
|
||
|
||
||T1||/||T2|| : 0.2978
|
||
|
||
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 | | 0.174224 |
|
||
| 3 3 | 1 1 | 13 | | 0.174224 |
|
||
| 5 5 | 1 1 | 15 | | 0.118487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.882288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9237
|
||
|
||
|
||
Printed all single excitations greater than 0.057079
|
||
|
||
|
||
Printed all double excitations greater than 0.191682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8041 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5606 % / 5.6353 %
|
||
|
||
||T1||/||T2|| : 3.8910
|
||
|
||
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 | | -0.944560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.083340 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.083340 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.121019 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.121019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.193705
|
||
|
||
|
||
Printed all double excitations greater than 0.049783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3507 % / 73.8268 %
|
||
|
||
||T1||/||T2|| : 0.5900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.195898 |
|
||
| 5 5 | 1 1 | 15 | | -0.445338 |
|
||
| 5 5 | 2 1 | 16 | | 0.133521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.571844 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.571844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.101632
|
||
|
||
|
||
Printed all double excitations greater than 0.172253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4506796862 12.2636180973
|
||
2 0.6040057884 16.4358335724
|
||
3 0.6491062487 17.6630795275
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.742393535751845
|
||
@@ 2 2 -108.589067433598672
|
||
@@ 2 3 -108.543966973232287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.1687 %
|
||
|
||
Double Excitation Contribution : 36.8313 %
|
||
|
||
||T1||/||T2|| : 1.3096
|
||
|
||
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 | | 0.787694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.459983 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180738 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.281157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.158958
|
||
|
||
Printed all double excitations greater than 0.121378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1468 %
|
||
|
||
Double Excitation Contribution : 71.8532 %
|
||
|
||
||T1||/||T2|| : 0.6259
|
||
|
||
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 | | 0.525782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.392624 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.309650 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.634212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.106107
|
||
|
||
Printed all double excitations greater than 0.169533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4105 %
|
||
|
||
Double Excitation Contribution : 94.5895 %
|
||
|
||
||T1||/||T2|| : 0.2392
|
||
|
||
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 | | 0.049231 |
|
||
| 6 5 | 1 1 | 11 | | -0.222750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.483707 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.214687 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.785975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.046521
|
||
|
||
Printed all double excitations greater than 0.194514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3875778478 10.5465297288
|
||
2 0.5076788419 13.8146440224
|
||
3 0.5701373976 15.5142277772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.805495374133315
|
||
@@ 2 2 -108.685394380065759
|
||
@@ 2 3 -108.622935824420537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1468 % / 3.3779 %
|
||
|
||
||T1||/||T2|| : 5.2318
|
||
|
||
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 | | 0.974399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040440 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052259 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.116497 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.077415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6222 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7747 % / 83.6030 %
|
||
|
||
||T1||/||T2|| : 0.1284
|
||
|
||
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 | | -0.098825 |
|
||
| 2 1 | 2 2 | 4 | | 0.031411 |
|
||
| 6 5 | 1 1 | 11 | | -0.059770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604902 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.375568 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.652048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.025473
|
||
|
||
|
||
Printed all double excitations greater than 0.198371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 38.5707 % / 51.5808 %
|
||
|
||
||T1||/||T2|| : 0.3305
|
||
|
||
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 | | 0.309981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.609058 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.539006 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.443278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.062764
|
||
|
||
|
||
Printed all double excitations greater than 0.189896
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4506796847 12.2636180562
|
||
2 0.6040057796 16.4358333330
|
||
3 0.6491062691 17.6630800810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.742393537262686
|
||
@@ 3 2 -108.589067442398019
|
||
@@ 3 3 -108.543966952891751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.1687 %
|
||
|
||
Double Excitation Contribution : 36.8313 %
|
||
|
||
||T1||/||T2|| : 1.3096
|
||
|
||
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 | | 0.787694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180739 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.459982 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.281158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.158958
|
||
|
||
Printed all double excitations greater than 0.121378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1468 %
|
||
|
||
Double Excitation Contribution : 71.8532 %
|
||
|
||
||T1||/||T2|| : 0.6259
|
||
|
||
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 | | 0.525782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.392583 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.634254 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.309608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.106107
|
||
|
||
Printed all double excitations greater than 0.169533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4106 %
|
||
|
||
Double Excitation Contribution : 94.5894 %
|
||
|
||
||T1||/||T2|| : 0.2392
|
||
|
||
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 | | 0.049231 |
|
||
| 7 5 | 1 1 | 11 | | -0.222752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.214827 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.483850 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.785832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.046521
|
||
|
||
Printed all double excitations greater than 0.194514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3875778408 10.5465295384
|
||
2 0.5076788869 13.8146452456
|
||
3 0.5701373474 15.5142264134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.805495381129489
|
||
@@ 3 2 -108.685394335112093
|
||
@@ 3 3 -108.622935874538697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1468 % / 3.3779 %
|
||
|
||
||T1||/||T2|| : 5.2318
|
||
|
||
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 | | 0.974399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.116498 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040440 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.052258 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.077415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.196444
|
||
|
||
|
||
Printed all double excitations greater than 0.037548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6222 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7746 % / 83.6032 %
|
||
|
||
||T1||/||T2|| : 0.1284
|
||
|
||
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 | | 0.098826 |
|
||
| 3 1 | 2 2 | 4 | | -0.031412 |
|
||
| 7 5 | 1 1 | 11 | | 0.059764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.604746 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.375567 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.025473
|
||
|
||
|
||
Printed all double excitations greater than 0.198371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8482 %
|
||
|
||
Double Excitation Contribution (+/-): 38.5708 % / 51.5809 %
|
||
|
||
||T1||/||T2|| : 0.3305
|
||
|
||
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 | | 0.309978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.539321 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.609059 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.442964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.062764
|
||
|
||
|
||
Printed all double excitations greater than 0.189897
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5290219741 14.3954201937
|
||
2 0.6082536658 16.5514241973
|
||
3 0.6219777320 16.9248750367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.664051247836127
|
||
@@ 4 2 -108.584819556166934
|
||
@@ 4 3 -108.571095489926037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3954 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 | -0.493772 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493773 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493772 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
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 : 16.5514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0812 %
|
||
|
||
Double Excitation Contribution : 99.9188 %
|
||
|
||
||T1||/||T2|| : 0.0285
|
||
|
||
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 | | -0.018873 |
|
||
| 2 3 | 2 1 | 6 | | 0.006761 |
|
||
| 3 2 | 1 1 | 3 | | -0.018873 |
|
||
| 3 2 | 2 1 | 4 | | 0.006761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.459339 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.524773 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.524773 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.459339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.005699
|
||
|
||
Printed all double excitations greater than 0.199919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5959 %
|
||
|
||
Double Excitation Contribution : 97.4041 %
|
||
|
||
||T1||/||T2|| : 0.1633
|
||
|
||
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 | | 0.107216 |
|
||
| 2 3 | 2 1 | 6 | | -0.037084 |
|
||
| 3 2 | 1 1 | 3 | | 0.107216 |
|
||
| 3 2 | 2 1 | 4 | | -0.037084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.407365 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.446296 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.418703 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.418702 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.446297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.032224
|
||
|
||
Printed all double excitations greater than 0.197387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4606903730 12.5360227416
|
||
2 0.5200024401 14.1499861881
|
||
3 0.6130973386 16.6832272377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.732382848968413
|
||
@@ 4 2 -108.673070781855259
|
||
@@ 4 3 -108.579975883408125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0482 % / 99.8079 %
|
||
|
||
||T1||/||T2|| : 0.0380
|
||
|
||
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 | | 0.025938 |
|
||
| 3 2 | 1 1 | 3 | | 0.025937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.486502 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496617 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496617 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.486502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.007588
|
||
|
||
|
||
Printed all double excitations greater than 0.199856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1196 % / 99.3593 %
|
||
|
||
||T1||/||T2|| : 0.0724
|
||
|
||
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 | | 0.048929 |
|
||
| 2 3 | 2 1 | 6 | | -0.014544 |
|
||
| 3 2 | 1 1 | 3 | | -0.048929 |
|
||
| 3 2 | 2 1 | 4 | | 0.014544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.476886 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.503212 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.503214 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.014438
|
||
|
||
|
||
Printed all double excitations greater than 0.199478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7895 % / 98.7431 %
|
||
|
||
||T1||/||T2|| : 0.0685
|
||
|
||
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 | | 0.044921 |
|
||
| 2 3 | 2 1 | 6 | | -0.017869 |
|
||
| 3 2 | 1 1 | 3 | | -0.044920 |
|
||
| 3 2 | 2 1 | 4 | | 0.017867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.230973 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.919509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.013674
|
||
|
||
|
||
Printed all double excitations greater than 0.199532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2743915495 7.4665738784
|
||
2 0.4644544940 12.6384496854
|
||
3 0.7222912251 19.6545440390
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.918681672435781
|
||
@@ 5 2 -108.728618727929344
|
||
@@ 5 3 -108.470781996823689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3350 %
|
||
|
||
Double Excitation Contribution : 3.6650 %
|
||
|
||
||T1||/||T2|| : 5.1269
|
||
|
||
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 | | 0.690425 |
|
||
| 7 3 | 1 1 | 16 | | -0.690425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040319 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.054221 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.054221 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040319 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.053093 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.055297 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.053093 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.055297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6789 %
|
||
|
||
Double Excitation Contribution : 3.3211 %
|
||
|
||
||T1||/||T2|| : 5.3954
|
||
|
||
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 | | -0.484915 |
|
||
| 5 1 | 2 2 | 8 | | 0.204503 |
|
||
| 6 2 | 1 1 | 13 | | 0.581862 |
|
||
| 7 3 | 1 1 | 16 | | 0.581862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042611 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042611 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054601 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.196651
|
||
|
||
Printed all double excitations greater than 0.036448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9756 %
|
||
|
||
Double Excitation Contribution : 7.0244 %
|
||
|
||
||T1||/||T2|| : 3.6381
|
||
|
||
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 | | 0.845505 |
|
||
| 6 2 | 1 1 | 13 | | 0.278206 |
|
||
| 7 3 | 1 1 | 16 | | 0.278206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063276 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.092433 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.092433 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.077637 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066845 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077637 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.192848
|
||
|
||
Printed all double excitations greater than 0.053007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1462316982 3.9791669224
|
||
2 0.2052667475 5.5855923316
|
||
3 0.5581479702 15.1879788645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.046841523808581
|
||
@@ 5 2 -108.987806474478617
|
||
@@ 5 3 -108.634925251722208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 0.3562 %
|
||
|
||
||T1||/||T2|| : 14.1410
|
||
|
||
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 | | 0.697846 |
|
||
| 7 3 | 1 1 | 16 | | 0.697846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014728 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.014108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.4779 %
|
||
|
||
||T1||/||T2|| : 13.3681
|
||
|
||
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 | | -0.699802 |
|
||
| 7 3 | 1 1 | 16 | | 0.699802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016470 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.016470 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015409 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2169 % / 1.4900 %
|
||
|
||
||T1||/||T2|| : 7.5887
|
||
|
||
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 | | 0.963365 |
|
||
| 5 1 | 2 2 | 8 | | -0.211015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043703 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043703 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.045259 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.045259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026129
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2597573177 7.0683561725
|
||
2 0.6265886646 17.0503448953
|
||
3 0.7394732685 20.1220912234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.933315904298922
|
||
@@ 6 2 -108.566484557323435
|
||
@@ 6 3 -108.453599953425680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2240 %
|
||
|
||
Double Excitation Contribution : 5.7760 %
|
||
|
||
||T1||/||T2|| : 4.0389
|
||
|
||
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 | | 0.964632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.147371 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088005 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.194138
|
||
|
||
Printed all double excitations greater than 0.048067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1449 %
|
||
|
||
Double Excitation Contribution : 5.8551 %
|
||
|
||
||T1||/||T2|| : 4.0099
|
||
|
||
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 | | 0.938230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138272 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.194057
|
||
|
||
Printed all double excitations greater than 0.048395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0038 %
|
||
|
||
Double Excitation Contribution : 54.9962 %
|
||
|
||
||T1||/||T2|| : 0.9046
|
||
|
||
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 | | -0.193457 |
|
||
| 6 1 | 1 1 | 1 | | 0.619948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541680 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.186864 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.415194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.134170
|
||
|
||
Printed all double excitations greater than 0.148319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2122976184 5.7769120605
|
||
2 0.5729251703 15.5900869314
|
||
3 0.7152326622 19.4624707701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.980775603594708
|
||
@@ 6 2 -108.620148051715830
|
||
@@ 6 3 -108.477840559789314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 1.0108 %
|
||
|
||
||T1||/||T2|| : 8.9878
|
||
|
||
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 | | 0.986526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033742 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052517 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.9712 %
|
||
|
||
||T1||/||T2|| : 9.5689
|
||
|
||
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 | | 0.953965 |
|
||
| 5 2 | 2 1 | 8 | | -0.211686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046229 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.021566 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.039589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2451 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2096 % / 55.5453 %
|
||
|
||
||T1||/||T2|| : 0.7540
|
||
|
||
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 | | 0.583456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.423704 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.276915 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.120408
|
||
|
||
|
||
Printed all double excitations greater than 0.159693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2597573177 7.0683561725
|
||
2 0.6265886646 17.0503448953
|
||
3 0.7394732685 20.1220912234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.933315904298922
|
||
@@ 7 2 -108.566484557323435
|
||
@@ 7 3 -108.453599953425680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2240 %
|
||
|
||
Double Excitation Contribution : 5.7760 %
|
||
|
||
||T1||/||T2|| : 4.0389
|
||
|
||
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 | | 0.964632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061431 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088005 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.147371 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.194138
|
||
|
||
Printed all double excitations greater than 0.048067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1449 %
|
||
|
||
Double Excitation Contribution : 5.8551 %
|
||
|
||
||T1||/||T2|| : 4.0099
|
||
|
||
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 | | 0.938230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138272 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.194057
|
||
|
||
Printed all double excitations greater than 0.048395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.0038 %
|
||
|
||
Double Excitation Contribution : 54.9962 %
|
||
|
||
||T1||/||T2|| : 0.9046
|
||
|
||
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 | | -0.193457 |
|
||
| 7 1 | 1 1 | 1 | | 0.619948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.186864 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541680 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.415194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.134170
|
||
|
||
Printed all double excitations greater than 0.148319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2122976184 5.7769120605
|
||
2 0.5729251703 15.5900869314
|
||
3 0.7152326622 19.4624707701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.980775603594694
|
||
@@ 7 2 -108.620148051715830
|
||
@@ 7 3 -108.477840559789314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 1.0108 %
|
||
|
||
||T1||/||T2|| : 8.9878
|
||
|
||
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 | | 0.986526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026098 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052517 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.9712 %
|
||
|
||
||T1||/||T2|| : 9.5689
|
||
|
||
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 | | 0.953965 |
|
||
| 5 3 | 2 1 | 9 | | -0.211686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046229 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.021566 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.039589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.2451 %
|
||
|
||
Double Excitation Contribution (+/-): 8.2096 % / 55.5453 %
|
||
|
||
||T1||/||T2|| : 0.7540
|
||
|
||
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 | | 0.583456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.276915 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.423704 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.120408
|
||
|
||
|
||
Printed all double excitations greater than 0.159693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2546253174 6.9287073413
|
||
2 0.2743916536 7.4665767114
|
||
3 0.9497352437 25.8436106136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.938447904573437
|
||
@@ 8 2 -108.918681568322683
|
||
@@ 8 3 -108.243337978289645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6844 %
|
||
|
||
Double Excitation Contribution : 2.3156 %
|
||
|
||
||T1||/||T2|| : 6.4950
|
||
|
||
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 | | -0.694742 |
|
||
| 7 2 | 1 1 | 3 | | 0.694742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011961 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011961 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007168 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007168 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007120 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007794 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007120 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007794 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015759 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008635 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015759 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008636 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012069 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006387 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.029756 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015094 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.027604 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019399 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014092 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016734 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015709 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016734 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012069 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006387 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009255 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.027604 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019399 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.029756 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009255 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015094 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014092 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015709 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.006184 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.006184 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008426 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013040 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021965 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.007098 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011308 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021965 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008515 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007005 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011308 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008037 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.007175 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006932 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006608 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013574 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013574 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023608 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023608 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006932 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008778 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006608 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006788 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008426 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013040 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.007099 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011308 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011308 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021965 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021965 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008515 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007005 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008037 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.007175 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006932 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006608 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013574 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013574 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023608 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006932 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006608 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023608 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008778 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006788 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006714 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020456 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006387 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014092 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006140 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014167 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009058 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007377 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007492 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012069 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.016094 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016947 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018246 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008911 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012642 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006206 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006256 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012069 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006387 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014092 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018246 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012642 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.016094 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008911 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016947 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006713 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006140 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014167 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007377 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007492 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006256 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020456 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006206 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.197671
|
||
|
||
Printed all double excitations greater than 0.006087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3349 %
|
||
|
||
Double Excitation Contribution : 3.6651 %
|
||
|
||
||T1||/||T2|| : 5.1268
|
||
|
||
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 | | 0.690427 |
|
||
| 7 2 | 1 1 | 3 | | 0.690423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.053112 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055294 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.053112 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0624 %
|
||
|
||
Double Excitation Contribution : 99.9376 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
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 | | -0.014268 |
|
||
| 6 3 | 2 1 | 7 | | 0.010279 |
|
||
| 7 2 | 1 1 | 3 | | 0.014270 |
|
||
| 7 2 | 2 1 | 4 | | -0.010281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.683267 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.683273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.004998
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2052669576 5.5855980489
|
||
2 0.2410575451 6.5595094758
|
||
3 0.7641623249 20.7939146222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.987806264371329
|
||
@@ 8 2 -108.952015676895982
|
||
@@ 8 3 -108.428910897048539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.4779 %
|
||
|
||
||T1||/||T2|| : 13.3682
|
||
|
||
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 | | 0.699802 |
|
||
| 7 2 | 1 1 | 3 | | 0.699803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015404 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199443
|
||
|
||
|
||
Printed all double excitations greater than 0.014919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0977 % / 0.8565 %
|
||
|
||
||T1||/||T2|| : 10.1881
|
||
|
||
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 | | 0.699474 |
|
||
| 7 2 | 1 1 | 3 | | -0.699474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.026475 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027723 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.026475 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3347 % / 98.2451 %
|
||
|
||
||T1||/||T2|| : 0.1200
|
||
|
||
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 | | 0.053136 |
|
||
| 8 1 | 1 2 | 2 | | -0.105914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690762 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.023835
|
||
|
||
|
||
Printed all double excitations greater than 0.198575
|
||
|
||
|
||
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 : -109.1930732219712468
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2200354528575446
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2146940325449691
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2156675890299624
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2158170287246293
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2158849131262599
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2159154308784110
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2159243177695487
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2159260577778355
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2159260810504406
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2159260740597517
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.215926074060
|
||
Final 2-norm of the CC vector function: 8.57304932D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
|
||
Total RSTAR energy: -109.1930732220
|
||
|
||
Total CC3 energy: -109.2159260741
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.621976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3960009321 10.7757335115
|
||
2 0.4723491896 12.8532752782
|
||
3 0.5295695546 14.4103206148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.819925141935315
|
||
@@ 1 2 -108.743576884505245
|
||
@@ 1 3 -108.686356519508408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4158 %
|
||
|
||
Double Excitation Contribution : 99.5842 %
|
||
|
||
||T1||/||T2|| : 0.0646
|
||
|
||
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 | | -0.039671 |
|
||
| 2 2 | 2 1 | 12 | | 0.014714 |
|
||
| 3 3 | 1 1 | 13 | | -0.039671 |
|
||
| 3 3 | 2 1 | 14 | | 0.014714 |
|
||
| 5 5 | 1 1 | 15 | | 0.019149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382162 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382162 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.012896
|
||
|
||
Printed all double excitations greater than 0.199584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8533 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 | 0.284059 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568099 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284054 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284056 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568100 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
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 : 14.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1481 %
|
||
|
||
Double Excitation Contribution : 99.8519 %
|
||
|
||
||T1||/||T2|| : 0.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.026053 |
|
||
| 2 2 | 1 1 | 11 | | 0.018032 |
|
||
| 2 2 | 2 1 | 12 | | -0.008296 |
|
||
| 3 3 | 1 1 | 13 | | -0.018031 |
|
||
| 3 3 | 2 1 | 14 | | 0.008296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.430863 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.430866 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.508664 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.508659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.007696
|
||
|
||
Printed all double excitations greater than 0.199852
|
||
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= 0.529570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398265 10.837337
|
||
2 0.474354 12.907828
|
||
3 0.533204 14.509223
|
||
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= 0.533204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398183 10.835102
|
||
2 0.474278 12.905749
|
||
3 0.533070 14.505566
|
||
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= 0.533070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398186 10.835185
|
||
2 0.474280 12.905826
|
||
3 0.533075 14.505697
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.682851487824934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4207 %
|
||
|
||
Double Excitation Contribution : 99.5793 %
|
||
|
||
||T1||/||T2|| : 0.0650
|
||
|
||
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 | | -0.039860 |
|
||
| 2 2 | 2 1 | 12 | | 0.014767 |
|
||
| 3 3 | 1 1 | 13 | | -0.039860 |
|
||
| 3 3 | 2 1 | 14 | | 0.014767 |
|
||
| 5 5 | 1 1 | 15 | | 0.019583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382200 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382200 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.785045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.012972
|
||
|
||
Printed all double excitations greater than 0.199579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9058 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 | 0.284055 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568090 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284052 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284053 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568086 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
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 : 14.5057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1419 %
|
||
|
||
Double Excitation Contribution : 99.8581 %
|
||
|
||
||T1||/||T2|| : 0.0377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | -0.025224 |
|
||
| 2 2 | 1 1 | 11 | | 0.017872 |
|
||
| 2 2 | 2 1 | 12 | | -0.008097 |
|
||
| 3 3 | 1 1 | 13 | | -0.017872 |
|
||
| 3 3 | 2 1 | 14 | | 0.008097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.415046 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.415046 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.522556 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.522556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.007533
|
||
|
||
Printed all double excitations greater than 0.199858
|
||
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= 0.474280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399561 10.872595
|
||
2 0.475501 12.939032
|
||
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= 0.475501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399534 10.871862
|
||
2 0.475476 12.938357
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.740450194449636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4237 %
|
||
|
||
Double Excitation Contribution : 99.5763 %
|
||
|
||
||T1||/||T2|| : 0.0652
|
||
|
||
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 | | -0.039982 |
|
||
| 2 2 | 2 1 | 12 | | 0.014800 |
|
||
| 3 3 | 1 1 | 13 | | -0.039982 |
|
||
| 3 3 | 2 1 | 14 | | 0.014800 |
|
||
| 5 5 | 1 1 | 15 | | 0.019833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382228 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382228 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.013019
|
||
|
||
Printed all double excitations greater than 0.199576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9384 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 | 0.284047 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568086 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284045 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284048 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568085 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
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= 0.399534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401240 10.918286
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401204 10.917306
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.814722464858164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4276 %
|
||
|
||
Double Excitation Contribution : 99.5724 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
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 | | -0.040132 |
|
||
| 2 2 | 2 1 | 12 | | 0.014842 |
|
||
| 3 3 | 1 1 | 13 | | -0.040132 |
|
||
| 3 3 | 2 1 | 14 | | 0.014842 |
|
||
| 5 5 | 1 1 | 15 | | 0.020147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.382274 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.382274 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.784876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.013078
|
||
|
||
Printed all double excitations greater than 0.199572
|
||
|
||
--------------------------
|
||
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= 0.874863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5732315660 15.5984243840
|
||
2 0.7258977503 19.7526825809
|
||
3 0.8044953802 21.8914328860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.642694508049246
|
||
@@ 1 2 -108.490028323746927
|
||
@@ 1 3 -108.411430693852267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6626 %
|
||
|
||
Double Excitation Contribution (+/-): 88.7709 % / 8.5664 %
|
||
|
||
||T1||/||T2|| : 0.1654
|
||
|
||
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 | | 0.086577 |
|
||
| 2 2 | 2 1 | 12 | | -0.040335 |
|
||
| 3 3 | 1 1 | 13 | | 0.086577 |
|
||
| 3 3 | 2 1 | 14 | | -0.040335 |
|
||
| 5 5 | 1 1 | 15 | | 0.087949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.905808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9200
|
||
|
||
|
||
Printed all single excitations greater than 0.032635
|
||
|
||
|
||
Printed all double excitations greater than 0.197319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.2320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6367 % / 21.1313 %
|
||
|
||
||T1||/||T2|| : 1.8958
|
||
|
||
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 | | -0.863005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.106527 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.106527 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.288043 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.288043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.176898
|
||
|
||
|
||
Printed all double excitations greater than 0.093312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.9120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8719 % / 40.2161 %
|
||
|
||
||T1||/||T2|| : 1.1974
|
||
|
||
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 | | -0.735987 |
|
||
| 5 5 | 2 1 | 16 | | 0.164291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.178026 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.178026 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.386045 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.386045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.153508
|
||
|
||
|
||
Printed all double excitations greater than 0.128200
|
||
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= 0.804495
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394042 10.722438
|
||
2 0.576006 15.673919
|
||
3 0.727053 19.784110
|
||
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= 0.727053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396116 10.778874
|
||
2 0.578884 15.752222
|
||
3 0.581157 15.814076
|
||
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= 0.581157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399744 10.877593
|
||
2 0.583866 15.887806
|
||
3 0.585798 15.940367
|
||
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= 0.585798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399634 10.874584
|
||
2 0.583716 15.883729
|
||
3 0.585659 15.936592
|
||
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= 0.585659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399637 10.874674
|
||
2 0.583720 15.883841
|
||
3 0.585663 15.936695
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.630263291848536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8277 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
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 | | 0.024185 |
|
||
| 3 3 | 1 1 | 13 | | -0.024185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007071
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0591 %
|
||
|
||
Double Excitation Contribution (+/-): 88.4388 % / 8.5021 %
|
||
|
||
||T1||/||T2|| : 0.1776
|
||
|
||
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 | | 0.096364 |
|
||
| 2 2 | 2 1 | 12 | | -0.041565 |
|
||
| 3 3 | 1 1 | 13 | | 0.096365 |
|
||
| 3 3 | 2 1 | 14 | | -0.041565 |
|
||
| 5 5 | 1 1 | 15 | | 0.088791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
|
||
Printed all single excitations greater than 0.034981
|
||
|
||
|
||
Printed all double excitations greater than 0.196917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7937 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3292 % / 89.8771 %
|
||
|
||
||T1||/||T2|| : 0.1986
|
||
|
||
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 | | -0.127419 |
|
||
| 2 2 | 2 1 | 12 | | 0.051941 |
|
||
| 3 3 | 1 1 | 13 | | 0.127419 |
|
||
| 3 3 | 2 1 | 14 | | -0.051941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.917146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
|
||
Printed all single excitations greater than 0.038955
|
||
|
||
|
||
Printed all double excitations greater than 0.196170
|
||
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= 0.583720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399683 10.875931
|
||
2 0.583783 15.885535
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.632143369103261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1250 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8277 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
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 | | 0.024185 |
|
||
| 3 3 | 1 1 | 13 | | -0.024185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007071
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0596 %
|
||
|
||
Double Excitation Contribution (+/-): 88.4382 % / 8.5022 %
|
||
|
||
||T1||/||T2|| : 0.1777
|
||
|
||
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 | | 0.096376 |
|
||
| 2 2 | 2 1 | 12 | | -0.041577 |
|
||
| 3 3 | 1 1 | 13 | | 0.096376 |
|
||
| 3 3 | 2 1 | 14 | | -0.041578 |
|
||
| 5 5 | 1 1 | 15 | | 0.088782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.904243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9206
|
||
|
||
|
||
Printed all single excitations greater than 0.034983
|
||
|
||
|
||
Printed all double excitations greater than 0.196917
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403813 10.988324
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403726 10.985931
|
||
|
||
Converged root to diff. 0.000088 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.812200525507834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0472 % / 99.8267 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
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 | | 0.024298 |
|
||
| 3 3 | 1 1 | 13 | | -0.024298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.983485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007102
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.649106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4090659153 11.1312497881
|
||
2 0.5369052491 14.6099350173
|
||
3 0.5675384397 15.4435065357
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.806860158773333
|
||
@@ 2 2 -108.679020824970223
|
||
@@ 2 3 -108.648387634393941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0571 %
|
||
|
||
Double Excitation Contribution : 63.9429 %
|
||
|
||
||T1||/||T2|| : 0.7509
|
||
|
||
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 | | 0.593598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.600879 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.219457 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.431325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.120095
|
||
|
||
Printed all double excitations greater than 0.159929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6969 %
|
||
|
||
Double Excitation Contribution : 61.3031 %
|
||
|
||
||T1||/||T2|| : 0.7945
|
||
|
||
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 | | 0.617075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.530494 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.522655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.124414
|
||
|
||
Printed all double excitations greater than 0.156593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8342 %
|
||
|
||
Double Excitation Contribution : 81.1658 %
|
||
|
||
||T1||/||T2|| : 0.4817
|
||
|
||
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 | | -0.429122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.447147 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.284862 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.695038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.086797
|
||
|
||
Printed all double excitations greater than 0.180184
|
||
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= 0.567538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411064 11.185614
|
||
2 0.510555 13.892895
|
||
3 0.539040 14.668026
|
||
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= 0.539040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411724 11.203583
|
||
2 0.511510 13.918900
|
||
3 0.539758 14.687572
|
||
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= 0.539758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411706 11.203079
|
||
2 0.511486 13.918249
|
||
3 0.539746 14.687243
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.676179794518760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3077 %
|
||
|
||
Double Excitation Contribution : 62.6923 %
|
||
|
||
||T1||/||T2|| : 0.7714
|
||
|
||
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 | | 0.603928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.595357 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217892 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.425294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122160
|
||
|
||
Printed all double excitations greater than 0.158357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0374 %
|
||
|
||
Double Excitation Contribution : 99.9626 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | | -0.013666 |
|
||
| 4 3 | 1 1 | 10 | | -0.013667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493181 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493182 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493182 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003866
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4051 %
|
||
|
||
Double Excitation Contribution : 60.5949 %
|
||
|
||
||T1||/||T2|| : 0.8064
|
||
|
||
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 | | 0.622807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.514312 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.530851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.125547
|
||
|
||
Printed all double excitations greater than 0.155685
|
||
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= 0.511486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412341 11.220359
|
||
2 0.512415 13.943525
|
||
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= 0.512415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412320 11.219785
|
||
2 0.512385 13.942700
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.703541248995975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6074 %
|
||
|
||
Double Excitation Contribution : 62.3926 %
|
||
|
||
||T1||/||T2|| : 0.7764
|
||
|
||
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 | | 0.606377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.594004 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.217508 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.423858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122650
|
||
|
||
Printed all double excitations greater than 0.157978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0375 %
|
||
|
||
Double Excitation Contribution : 99.9625 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | -0.013687 |
|
||
| 4 3 | 1 1 | 10 | | -0.013687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493165 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.493165 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493166 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.493164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.003871
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414458 11.277972
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414414 11.276772
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.801512312259689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6317 %
|
||
|
||
Double Excitation Contribution : 61.3683 %
|
||
|
||
||T1||/||T2|| : 0.7934
|
||
|
||
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 | | 0.614676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.589437 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216296 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.418774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.124309
|
||
|
||
Printed all double excitations greater than 0.156676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.570137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3783408037 10.2951769705
|
||
2 0.4230880727 11.5128121017
|
||
3 0.4789509020 13.0329170119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.837585270406407
|
||
@@ 2 2 -108.792838001330807
|
||
@@ 2 3 -108.736975172066138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 8.6614 %
|
||
|
||
||T1||/||T2|| : 3.2220
|
||
|
||
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 | | 0.947479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.192641 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.184952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191012
|
||
|
||
|
||
Printed all double excitations greater than 0.059283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3542 % / 76.7219 %
|
||
|
||
||T1||/||T2|| : 0.2021
|
||
|
||
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 | | -0.081937 |
|
||
| 6 5 | 1 1 | 11 | | -0.172570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612514 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.431432 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.573826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.039618
|
||
|
||
|
||
Printed all double excitations greater than 0.196037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4928 %
|
||
|
||
Double Excitation Contribution (+/-): 29.2579 % / 37.2493 %
|
||
|
||
||T1||/||T2|| : 0.7096
|
||
|
||
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 | | 0.573621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.532712 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.400939 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.432249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.115746
|
||
|
||
|
||
Printed all double excitations greater than 0.163104
|
||
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= 0.478951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379167 10.317657
|
||
2 0.426238 11.598537
|
||
3 0.482232 13.122190
|
||
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= 0.482232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379153 10.317277
|
||
2 0.426128 11.595521
|
||
3 0.482120 13.119141
|
||
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= 0.482120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379153 10.317289
|
||
2 0.426131 11.595622
|
||
3 0.482123 13.119246
|
||
|
||
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 -108.733802656918968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 8.2544 %
|
||
|
||
||T1||/||T2|| : 3.3066
|
||
|
||
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 | | 0.949596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.188540 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.178242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191437
|
||
|
||
|
||
Printed all double excitations greater than 0.057895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6980 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9894 % / 77.3126 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | -0.082633 |
|
||
| 6 5 | 1 1 | 11 | | -0.165656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612418 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.427285 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.580735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.038461
|
||
|
||
|
||
Printed all double excitations greater than 0.196267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8090 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9435 % / 38.2474 %
|
||
|
||
||T1||/||T2|| : 0.6830
|
||
|
||
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 | | 0.559011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.538859 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.411105 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.434849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.112799
|
||
|
||
|
||
Printed all double excitations greater than 0.165156
|
||
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= 0.426131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379607 10.329621
|
||
2 0.427962 11.645441
|
||
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= 0.427962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379606 10.329613
|
||
2 0.427905 11.643887
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.788021090229137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1257 % / 8.0273 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
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 | | 0.950774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.186193 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.174390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
|
||
Printed all double excitations greater than 0.057107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7840 % / 77.6345 %
|
||
|
||
||T1||/||T2|| : 0.1927
|
||
|
||
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 | | -0.083071 |
|
||
| 6 5 | 1 1 | 11 | | -0.161924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.612376 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.424931 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.584482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.037849
|
||
|
||
|
||
Printed all double excitations greater than 0.196386
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379980 10.339788
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379980 10.339789
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.835945809255065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 7.8531 %
|
||
|
||
||T1||/||T2|| : 3.3959
|
||
|
||
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 | | 0.951675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.184228 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.171583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191855
|
||
|
||
|
||
Printed all double excitations greater than 0.056496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.649106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4090660360 11.1312530728
|
||
2 0.5077016696 13.8152651948
|
||
3 0.5369030889 14.6098762350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.806860038061487
|
||
@@ 3 2 -108.708224404485279
|
||
@@ 3 3 -108.679022985180026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.0572 %
|
||
|
||
Double Excitation Contribution : 63.9428 %
|
||
|
||
||T1||/||T2|| : 0.7509
|
||
|
||
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 | | 0.593599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219459 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.600878 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.431325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.120095
|
||
|
||
Printed all double excitations greater than 0.159928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0369 %
|
||
|
||
Double Excitation Contribution : 99.9631 %
|
||
|
||
||T1||/||T2|| : 0.0192
|
||
|
||
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 | | 0.013583 |
|
||
| 4 2 | 1 1 | 5 | | -0.013583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493245 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493247 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493251 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.003842
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7000 %
|
||
|
||
Double Excitation Contribution : 61.3000 %
|
||
|
||
||T1||/||T2|| : 0.7946
|
||
|
||
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 | | 0.617100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.522641 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.530478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.124419
|
||
|
||
Printed all double excitations greater than 0.156589
|
||
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= 0.536903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411773 11.204902
|
||
2 0.511581 13.920832
|
||
3 0.539813 14.689045
|
||
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= 0.539813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411704 11.203041
|
||
2 0.511484 13.918200
|
||
3 0.539746 14.687234
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.676180139255976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.3105 %
|
||
|
||
Double Excitation Contribution : 62.6895 %
|
||
|
||
||T1||/||T2|| : 0.7715
|
||
|
||
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 | | 0.603953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217899 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.595325 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.425288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122165
|
||
|
||
Printed all double excitations greater than 0.158353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0373 %
|
||
|
||
Double Excitation Contribution : 99.9627 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | | 0.013664 |
|
||
| 4 2 | 1 1 | 5 | | -0.013664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493178 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493178 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493178 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.003865
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4285 %
|
||
|
||
Double Excitation Contribution : 60.5715 %
|
||
|
||
||T1||/||T2|| : 0.8068
|
||
|
||
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 | | 0.622992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.530865 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.514035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.125584
|
||
|
||
Printed all double excitations greater than 0.155655
|
||
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= 0.511484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412341 11.220361
|
||
2 0.512415 13.943527
|
||
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= 0.512415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412320 11.219785
|
||
2 0.512385 13.942701
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.703541234059074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.6075 %
|
||
|
||
Double Excitation Contribution : 62.3925 %
|
||
|
||
||T1||/||T2|| : 0.7764
|
||
|
||
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 | | 0.606379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217507 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.594003 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.423857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.122650
|
||
|
||
Printed all double excitations greater than 0.157978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0375 %
|
||
|
||
Double Excitation Contribution : 99.9625 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | 0.013686 |
|
||
| 4 2 | 1 1 | 5 | | -0.013686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493165 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493165 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493165 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.003871
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414458 11.277972
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414414 11.276772
|
||
|
||
Converged root to diff. 0.000044 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.801512312176939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6317 %
|
||
|
||
Double Excitation Contribution : 61.3683 %
|
||
|
||
||T1||/||T2|| : 0.7934
|
||
|
||
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 | | 0.614676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216296 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.589437 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.418774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.124309
|
||
|
||
Printed all double excitations greater than 0.156676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.570137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3783408064 10.2951770461
|
||
2 0.4230880698 11.5128120216
|
||
3 0.4789509045 13.0329170790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.837585267628640
|
||
@@ 3 2 -108.792838004274955
|
||
@@ 3 3 -108.736975169596946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 8.6614 %
|
||
|
||
||T1||/||T2|| : 3.2220
|
||
|
||
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 | | 0.947479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192652 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.184942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191012
|
||
|
||
|
||
Printed all double excitations greater than 0.059283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 19.3542 % / 76.7219 %
|
||
|
||
||T1||/||T2|| : 0.2021
|
||
|
||
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 | | 0.081937 |
|
||
| 7 5 | 1 1 | 11 | | 0.172571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612438 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431432 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.573903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.039618
|
||
|
||
|
||
Printed all double excitations greater than 0.196037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.4928 %
|
||
|
||
Double Excitation Contribution (+/-): 29.2579 % / 37.2493 %
|
||
|
||
||T1||/||T2|| : 0.7096
|
||
|
||
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 | | 0.573622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.401242 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.532712 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.431947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.115746
|
||
|
||
|
||
Printed all double excitations greater than 0.163104
|
||
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= 0.478951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379167 10.317657
|
||
2 0.426238 11.598537
|
||
3 0.482232 13.122190
|
||
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= 0.482232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379153 10.317278
|
||
2 0.426128 11.595521
|
||
3 0.482120 13.119141
|
||
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= 0.482120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379153 10.317289
|
||
2 0.426131 11.595622
|
||
3 0.482123 13.119245
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.733802672858602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 8.2544 %
|
||
|
||
||T1||/||T2|| : 3.3066
|
||
|
||
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 | | 0.949596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.188544 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.178239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191437
|
||
|
||
|
||
Printed all double excitations greater than 0.057895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6980 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9894 % / 77.3126 %
|
||
|
||
||T1||/||T2|| : 0.1960
|
||
|
||
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 | | 0.082633 |
|
||
| 7 5 | 1 1 | 11 | | 0.165656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612374 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.427285 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.580780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.038461
|
||
|
||
|
||
Printed all double excitations greater than 0.196267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.8090 %
|
||
|
||
Double Excitation Contribution (+/-): 29.9435 % / 38.2475 %
|
||
|
||
||T1||/||T2|| : 0.6830
|
||
|
||
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 | | 0.559010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.411439 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.538859 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.434516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.112799
|
||
|
||
|
||
Printed all double excitations greater than 0.165156
|
||
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= 0.426131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379607 10.329621
|
||
2 0.427962 11.645441
|
||
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= 0.427962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379606 10.329613
|
||
2 0.427905 11.643887
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.788021089340361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1257 % / 8.0273 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
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 | | 0.950774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.186191 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.174393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
|
||
Printed all double excitations greater than 0.057107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7840 % / 77.6345 %
|
||
|
||
||T1||/||T2|| : 0.1927
|
||
|
||
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 | | 0.083071 |
|
||
| 7 5 | 1 1 | 11 | | 0.161924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.612363 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.424931 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.584495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.037849
|
||
|
||
|
||
Printed all double excitations greater than 0.196386
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379980 10.339788
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.379980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379980 10.339789
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.835945809476769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1265 % / 7.8531 %
|
||
|
||
||T1||/||T2|| : 3.3959
|
||
|
||
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 | | 0.951675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.184228 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.171583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.191855
|
||
|
||
|
||
Printed all double excitations greater than 0.056496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.621978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4723491880 12.8532752354
|
||
2 0.5295695354 14.4103200935
|
||
3 0.5479466566 14.9103869994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.743576886080433
|
||
@@ 4 2 -108.686356538665734
|
||
@@ 4 3 -108.667979417456095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8533 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 | -0.493858 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493858 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493858 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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 : 14.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0758 %
|
||
|
||
Double Excitation Contribution : 99.9242 %
|
||
|
||
||T1||/||T2|| : 0.0275
|
||
|
||
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 | | 0.012904 |
|
||
| 2 3 | 2 1 | 6 | | -0.005935 |
|
||
| 3 2 | 1 1 | 3 | | 0.012904 |
|
||
| 3 2 | 2 1 | 4 | | -0.005935 |
|
||
| 4 1 | 1 2 | 2 | | 0.018646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.616684 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.487215 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.240838 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.240838 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.487215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.005507
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2408 %
|
||
|
||
Double Excitation Contribution : 99.7592 %
|
||
|
||
||T1||/||T2|| : 0.0491
|
||
|
||
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 | | -0.029431 |
|
||
| 2 3 | 2 1 | 6 | | 0.012040 |
|
||
| 3 2 | 1 1 | 3 | | -0.029431 |
|
||
| 3 2 | 2 1 | 4 | | 0.012040 |
|
||
| 4 1 | 1 2 | 2 | | -0.017291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.567917 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.243424 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.496389 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496389 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.243424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.009814
|
||
|
||
Printed all double excitations greater than 0.199759
|
||
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= 0.547947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473964 12.897225
|
||
2 0.532507 14.490262
|
||
3 0.549986 14.965884
|
||
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= 0.549986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473921 12.896037
|
||
2 0.532429 14.488137
|
||
3 0.549931 14.964379
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.665995232751030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8960 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 | -0.493851 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493851 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493851 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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 : 14.4881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0736 %
|
||
|
||
Double Excitation Contribution : 99.9264 %
|
||
|
||
||T1||/||T2|| : 0.0271
|
||
|
||
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 | | 0.012854 |
|
||
| 2 3 | 2 1 | 6 | | -0.005835 |
|
||
| 3 2 | 1 1 | 3 | | 0.012854 |
|
||
| 3 2 | 2 1 | 4 | | -0.005835 |
|
||
| 4 1 | 1 2 | 2 | | 0.018185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.598919 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.493837 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.249774 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.249774 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.005425
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2617 %
|
||
|
||
Double Excitation Contribution : 99.7383 %
|
||
|
||
||T1||/||T2|| : 0.0512
|
||
|
||
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 | | -0.030861 |
|
||
| 2 3 | 2 1 | 6 | | 0.012552 |
|
||
| 3 2 | 1 1 | 3 | | -0.030861 |
|
||
| 3 2 | 2 1 | 4 | | 0.012552 |
|
||
| 4 1 | 1 2 | 2 | | -0.017645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.576929 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.230322 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.497312 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.497312 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.230322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.010232
|
||
|
||
Printed all double excitations greater than 0.199738
|
||
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= 0.532429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474294 12.906184
|
||
2 0.533096 14.506286
|
||
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= 0.533096
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474279 12.905799
|
||
2 0.533072 14.505615
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.682854523305821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9058 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 | -0.493849 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493849 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493849 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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 : 14.5056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0732 %
|
||
|
||
Double Excitation Contribution : 99.9268 %
|
||
|
||
||T1||/||T2|| : 0.0271
|
||
|
||
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 | | 0.012871 |
|
||
| 2 3 | 2 1 | 6 | | -0.005826 |
|
||
| 3 2 | 1 1 | 3 | | 0.012871 |
|
||
| 3 2 | 2 1 | 4 | | -0.005826 |
|
||
| 4 1 | 1 2 | 2 | | 0.018075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.594736 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495502 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.251510 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.251510 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.005412
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475501 12.939037
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475476 12.938357
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.740450192687248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9384 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 | -0.493845 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.493845 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.493845 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.493845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
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= 0.613097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3989792364 10.8567772927
|
||
2 0.4508991721 12.2695906108
|
||
3 0.5180152299 14.0959114474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.816946837688533
|
||
@@ 4 2 -108.765026902001736
|
||
@@ 4 3 -108.697910844160660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0473 % / 99.8279 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
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 | | 0.024171 |
|
||
| 3 2 | 1 1 | 3 | | 0.024171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489971 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493562 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493562 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007066
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 99.5061 %
|
||
|
||
||T1||/||T2|| : 0.0592
|
||
|
||
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 | | 0.040151 |
|
||
| 3 2 | 1 1 | 3 | | -0.040151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494311 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.475510 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.475510 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.011824
|
||
|
||
|
||
Printed all double excitations greater than 0.199650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4920 % / 99.3463 %
|
||
|
||
||T1||/||T2|| : 0.0403
|
||
|
||
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 | | 0.025656 |
|
||
| 2 3 | 2 1 | 6 | | -0.012268 |
|
||
| 3 2 | 1 1 | 3 | | -0.025657 |
|
||
| 3 2 | 2 1 | 4 | | 0.012268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.217187 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.928691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.008044
|
||
|
||
|
||
Printed all double excitations greater than 0.199838
|
||
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= 0.518015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401212 10.917523
|
||
2 0.453725 12.346483
|
||
3 0.521764 14.197929
|
||
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= 0.521764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401126 10.915190
|
||
2 0.453618 12.343562
|
||
3 0.521622 14.194053
|
||
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= 0.521622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401129 10.915279
|
||
2 0.453622 12.343672
|
||
3 0.521627 14.194201
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.694298777445127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0472 % / 99.8275 %
|
||
|
||
||T1||/||T2|| : 0.0354
|
||
|
||
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 | | 0.024209 |
|
||
| 3 2 | 1 1 | 3 | | 0.024209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489909 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493604 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493604 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007077
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 99.5014 %
|
||
|
||
||T1||/||T2|| : 0.0598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.040523 |
|
||
| 3 2 | 1 1 | 3 | | -0.040523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493712 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.477428 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.477428 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.011938
|
||
|
||
|
||
Printed all double excitations greater than 0.199643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5029 % / 99.3328 %
|
||
|
||
||T1||/||T2|| : 0.0406
|
||
|
||
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 | | 0.025894 |
|
||
| 2 3 | 2 1 | 6 | | -0.012287 |
|
||
| 3 2 | 1 1 | 3 | | -0.025894 |
|
||
| 3 2 | 2 1 | 4 | | 0.012287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.218623 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.929715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.008107
|
||
|
||
|
||
Printed all double excitations greater than 0.199836
|
||
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= 0.453622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402650 10.956676
|
||
2 0.455516 12.395216
|
||
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= 0.455516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402609 10.955543
|
||
2 0.455465 12.393831
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.760461163254405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0472 % / 99.8271 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
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 | | 0.024255 |
|
||
| 3 2 | 1 1 | 3 | | 0.024255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489834 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493664 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493664 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007090
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 99.4979 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
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 | | 0.040789 |
|
||
| 3 2 | 1 1 | 3 | | -0.040789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.493222 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.478718 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.478718 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.493222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.012019
|
||
|
||
|
||
Printed all double excitations greater than 0.199639
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403751 10.986628
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403727 10.985966
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.812199238437572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0472 % / 99.8269 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
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 | | 0.024271 |
|
||
| 3 2 | 1 1 | 3 | | 0.024271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489800 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493689 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493689 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.489800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.007095
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.722291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550430078 6.9400732761
|
||
2 0.3986889544 10.8488783187
|
||
3 0.6903138876 18.7843964207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.960883066231261
|
||
@@ 5 2 -108.817237119650443
|
||
@@ 5 3 -108.525612186470383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2978 %
|
||
|
||
Double Excitation Contribution : 3.7022 %
|
||
|
||
||T1||/||T2|| : 5.1001
|
||
|
||
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 | | 0.691311 |
|
||
| 7 3 | 1 1 | 16 | | -0.691311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040605 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040605 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064444 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062122 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064444 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
Printed all double excitations greater than 0.038482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8940 %
|
||
|
||
Double Excitation Contribution : 3.1060 %
|
||
|
||
||T1||/||T2|| : 5.5853
|
||
|
||
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 | | -0.345687 |
|
||
| 6 2 | 1 1 | 13 | | 0.633985 |
|
||
| 7 3 | 1 1 | 16 | | 0.633985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039590 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039590 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061251 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196870
|
||
|
||
Printed all double excitations greater than 0.035247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7875 %
|
||
|
||
Double Excitation Contribution : 9.2125 %
|
||
|
||
||T1||/||T2|| : 3.1392
|
||
|
||
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 | | 0.885877 |
|
||
| 6 2 | 1 1 | 13 | | 0.206073 |
|
||
| 7 3 | 1 1 | 16 | | 0.206073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069200 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061680 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106318 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106318 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101840 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077752 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101840 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.190565
|
||
|
||
Printed all double excitations greater than 0.060704
|
||
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= 0.690314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255695 6.957817
|
||
2 0.400660 10.902504
|
||
3 0.690849 18.798953
|
||
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= 0.690849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255685 6.957538
|
||
2 0.400630 10.901690
|
||
3 0.690841 18.798728
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.525085506885134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2996 %
|
||
|
||
Double Excitation Contribution : 3.7004 %
|
||
|
||
||T1||/||T2|| : 5.1014
|
||
|
||
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 | | 0.691305 |
|
||
| 7 3 | 1 1 | 16 | | -0.691305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040597 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040597 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064245 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062026 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.064245 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196265
|
||
|
||
Printed all double excitations greater than 0.038473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8853 %
|
||
|
||
Double Excitation Contribution : 3.1147 %
|
||
|
||
||T1||/||T2|| : 5.5773
|
||
|
||
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 | | -0.348821 |
|
||
| 6 2 | 1 1 | 13 | | 0.633012 |
|
||
| 7 3 | 1 1 | 16 | | 0.633012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.039713 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.039713 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061210 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.196861
|
||
|
||
Printed all double excitations greater than 0.035297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8306 %
|
||
|
||
Double Excitation Contribution : 9.1694 %
|
||
|
||
||T1||/||T2|| : 3.1474
|
||
|
||
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 | | 0.885292 |
|
||
| 6 2 | 1 1 | 13 | | 0.207520 |
|
||
| 7 3 | 1 1 | 16 | | 0.207520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.069156 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.061531 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.106105 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.106105 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.101241 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.077625 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.101241 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.077625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.190610
|
||
|
||
Printed all double excitations greater than 0.060562
|
||
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= 0.400630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260582 7.090809
|
||
2 0.414436 11.277369
|
||
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= 0.414436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260385 7.085437
|
||
2 0.413909 11.263030
|
||
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= 0.413909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260392 7.085638
|
||
2 0.413927 11.263540
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.801998597604538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3168 %
|
||
|
||
Double Excitation Contribution : 3.6832 %
|
||
|
||
||T1||/||T2|| : 5.1137
|
||
|
||
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 | | 0.691267 |
|
||
| 7 3 | 1 1 | 16 | | -0.691267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040549 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039479 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039479 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040549 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062647 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061346 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.062647 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196282
|
||
|
||
Printed all double excitations greater than 0.038383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8270 %
|
||
|
||
Double Excitation Contribution : 3.1730 %
|
||
|
||
||T1||/||T2|| : 5.5242
|
||
|
||
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 | | -0.371215 |
|
||
| 6 2 | 1 1 | 13 | | 0.625834 |
|
||
| 7 3 | 1 1 | 16 | | 0.625834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.040576 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.040576 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.060783 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.060783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.196801
|
||
|
||
Printed all double excitations greater than 0.035626
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262453 7.141715
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.262453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.262428 7.141040
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.953497681190598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3249 %
|
||
|
||
Double Excitation Contribution : 3.6751 %
|
||
|
||
||T1||/||T2|| : 5.1196
|
||
|
||
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 | | 0.691254 |
|
||
| 7 3 | 1 1 | 16 | | -0.691254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040514 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040255 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040255 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040514 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061960 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061018 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.061960 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.061018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.558148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1453781195 3.9559398651
|
||
2 0.1972015050 5.3661259189
|
||
3 0.5514808021 15.0065559899
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.070547954572049
|
||
@@ 5 2 -109.018724569076383
|
||
@@ 5 3 -108.664445271977314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.3936 %
|
||
|
||
||T1||/||T2|| : 13.7309
|
||
|
||
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 | | 0.698732 |
|
||
| 7 3 | 1 1 | 16 | | 0.698732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016616 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0853 % / 0.4681 %
|
||
|
||
||T1||/||T2|| : 13.4044
|
||
|
||
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 | | -0.700693 |
|
||
| 7 3 | 1 1 | 16 | | 0.700693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015046 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015046 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2436 % / 2.2430 %
|
||
|
||
||T1||/||T2|| : 6.2623
|
||
|
||
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 | | 0.961040 |
|
||
| 5 1 | 2 2 | 8 | | -0.202971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048879 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048879 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068539 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
|
||
Printed all double excitations greater than 0.031538
|
||
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= 0.551481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145413 3.956899
|
||
2 0.197279 5.368225
|
||
3 0.551510 15.007357
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.664415838785786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1340 % / 0.3936 %
|
||
|
||
||T1||/||T2|| : 13.7308
|
||
|
||
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 | | 0.698732 |
|
||
| 7 3 | 1 1 | 16 | | 0.698732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016617 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.014527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0853 % / 0.4682 %
|
||
|
||
||T1||/||T2|| : 13.4033
|
||
|
||
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 | | -0.700690 |
|
||
| 7 3 | 1 1 | 16 | | 0.700690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015047 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015047 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016995 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2433 % / 2.2423 %
|
||
|
||
||T1||/||T2|| : 6.2634
|
||
|
||
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 | | 0.961043 |
|
||
| 5 1 | 2 2 | 8 | | -0.202980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.048882 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.048882 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.068527 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.068527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197499
|
||
|
||
|
||
Printed all double excitations greater than 0.031532
|
||
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= 0.197279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147136 4.003765
|
||
2 0.200804 5.464157
|
||
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= 0.200804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147122 4.003401
|
||
2 0.200776 5.463387
|
||
|
||
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.015150279298467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1336 % / 0.3904 %
|
||
|
||
||T1||/||T2|| : 13.7790
|
||
|
||
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 | | 0.698628 |
|
||
| 7 3 | 1 1 | 16 | | 0.698628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016415 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.014477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4693 %
|
||
|
||
||T1||/||T2|| : 13.4026
|
||
|
||
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 | | -0.700593 |
|
||
| 7 3 | 1 1 | 16 | | 0.700593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014969 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014969 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016847 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014881
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147342 4.009384
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147341 4.009362
|
||
|
||
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 -109.068584731284048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1334 % / 0.3900 %
|
||
|
||
||T1||/||T2|| : 13.7858
|
||
|
||
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 | | 0.698618 |
|
||
| 7 3 | 1 1 | 16 | | 0.698618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016394 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.014470
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.739473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2517213893 6.8496874389
|
||
2 0.6066105693 16.5067132669
|
||
3 0.6740578199 18.3420463176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.964204684730660
|
||
@@ 6 2 -108.609315504764666
|
||
@@ 6 3 -108.541868254140056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0269 %
|
||
|
||
Double Excitation Contribution : 6.9731 %
|
||
|
||
||T1||/||T2|| : 3.6525
|
||
|
||
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 | | 0.958996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164559 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099585 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192901
|
||
|
||
Printed all double excitations greater than 0.052813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4055 %
|
||
|
||
Double Excitation Contribution : 11.5945 %
|
||
|
||
||T1||/||T2|| : 2.7613
|
||
|
||
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 | | 0.900437 |
|
||
| 6 1 | 1 1 | 1 | | 0.196276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.244713 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090284 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.106943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.188048
|
||
|
||
Printed all double excitations greater than 0.068101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0879 %
|
||
|
||
Double Excitation Contribution : 64.9121 %
|
||
|
||
||T1||/||T2|| : 0.7352
|
||
|
||
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 | | -0.312210 |
|
||
| 6 1 | 1 1 | 1 | | 0.476181 |
|
||
| 6 1 | 1 2 | 4 | | -0.119837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576532 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.210633 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.472119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118470
|
||
|
||
Printed all double excitations greater than 0.161136
|
||
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= 0.674058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252269 6.864582
|
||
2 0.607680 16.535803
|
||
3 0.676392 18.405563
|
||
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= 0.676392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252250 6.864085
|
||
2 0.607643 16.534819
|
||
3 0.676311 18.403354
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.539615246448051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0595 %
|
||
|
||
Double Excitation Contribution : 6.9405 %
|
||
|
||
||T1||/||T2|| : 3.6617
|
||
|
||
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 | | 0.959161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164156 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099315 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192935
|
||
|
||
Printed all double excitations greater than 0.052690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7356 %
|
||
|
||
Double Excitation Contribution : 11.2644 %
|
||
|
||
||T1||/||T2|| : 2.8067
|
||
|
||
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 | | 0.902682 |
|
||
| 6 1 | 1 1 | 1 | | 0.193940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.239786 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090367 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.103942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188399
|
||
|
||
Printed all double excitations greater than 0.067125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1404 %
|
||
|
||
Double Excitation Contribution : 64.8596 %
|
||
|
||
||T1||/||T2|| : 0.7361
|
||
|
||
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 | | -0.305821 |
|
||
| 6 1 | 1 1 | 1 | | 0.480714 |
|
||
| 6 1 | 1 2 | 4 | | -0.120594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.576524 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.209704 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.471955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118559
|
||
|
||
Printed all double excitations greater than 0.161071
|
||
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= 0.607643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252791 6.878780
|
||
2 0.608680 16.563033
|
||
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= 0.608680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252783 6.878576
|
||
2 0.608665 16.562622
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.607260896427036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0926 %
|
||
|
||
Double Excitation Contribution : 6.9074 %
|
||
|
||
||T1||/||T2|| : 3.6711
|
||
|
||
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 | | 0.959329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163742 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099032 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192969
|
||
|
||
Printed all double excitations greater than 0.052564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0524 %
|
||
|
||
Double Excitation Contribution : 10.9476 %
|
||
|
||
||T1||/||T2|| : 2.8521
|
||
|
||
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 | | 0.904855 |
|
||
| 6 1 | 1 1 | 1 | | 0.191610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.234956 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090384 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.100970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.188735
|
||
|
||
Printed all double excitations greater than 0.066174
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255131 6.942459
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255118 6.942118
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.960807910668166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2413 %
|
||
|
||
Double Excitation Contribution : 6.7587 %
|
||
|
||
||T1||/||T2|| : 3.7143
|
||
|
||
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 | | 0.960082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.161862 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.097696 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.193123
|
||
|
||
Printed all double excitations greater than 0.051995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.715233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2053212642 5.5870758065
|
||
2 0.5587626889 15.2047062098
|
||
3 0.6291940694 17.1212415647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.010604809865555
|
||
@@ 6 2 -108.657163385160359
|
||
@@ 6 3 -108.586732004671902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.3652
|
||
|
||
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 | | 0.986438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033194 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059461 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028817 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 1.5911 %
|
||
|
||
||T1||/||T2|| : 7.5404
|
||
|
||
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 | | 0.955479 |
|
||
| 5 2 | 2 1 | 8 | | -0.198374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.077309 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.054361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
|
||
Printed all double excitations greater than 0.026294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0877 % / 70.5769 %
|
||
|
||
||T1||/||T2|| : 0.4091
|
||
|
||
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 | | -0.088695 |
|
||
| 5 2 | 1 1 | 7 | | -0.117475 |
|
||
| 6 1 | 1 1 | 1 | | 0.335836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531573 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.378197 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.611638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.075724
|
||
|
||
|
||
Printed all double excitations greater than 0.185110
|
||
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= 0.629194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206051 5.606938
|
||
2 0.559844 15.234125
|
||
3 0.632640 17.215022
|
||
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= 0.632640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206028 5.606317
|
||
2 0.559808 15.233143
|
||
3 0.632512 17.211532
|
||
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= 0.632512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206029 5.606340
|
||
2 0.559809 15.233180
|
||
3 0.632517 17.211659
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.583409213349711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 1.1541 %
|
||
|
||
||T1||/||T2|| : 8.3828
|
||
|
||
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 | | 0.986441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033287 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059303 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028734 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 1.5472 %
|
||
|
||
||T1||/||T2|| : 7.6453
|
||
|
||
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 | | 0.955521 |
|
||
| 5 2 | 2 1 | 8 | | -0.198840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.075323 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.026016 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6211 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8449 % / 70.5341 %
|
||
|
||
||T1||/||T2|| : 0.4138
|
||
|
||
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 | | -0.088966 |
|
||
| 5 2 | 1 1 | 7 | | -0.108179 |
|
||
| 6 1 | 1 1 | 1 | | 0.343141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.529416 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.375089 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.613634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.076475
|
||
|
||
|
||
Printed all double excitations greater than 0.184801
|
||
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= 0.559809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206587 5.621510
|
||
2 0.560647 15.255972
|
||
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= 0.560647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206582 5.621394
|
||
2 0.560637 15.255697
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.655289522661164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2479 % / 1.1507 %
|
||
|
||
||T1||/||T2|| : 8.3964
|
||
|
||
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 | | 0.986444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033352 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059167 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028676 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.5151 %
|
||
|
||
||T1||/||T2|| : 7.7239
|
||
|
||
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 | | 0.955570 |
|
||
| 5 2 | 2 1 | 8 | | -0.199141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.073940 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025851 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.053084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025679
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208840 5.682825
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208830 5.682563
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.007095715002364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2432 % / 1.1334 %
|
||
|
||
||T1||/||T2|| : 8.4645
|
||
|
||
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 | | 0.986474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033540 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058481 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028362 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023465
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.739473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2517213893 6.8496874389
|
||
2 0.6066105693 16.5067132669
|
||
3 0.6740578199 18.3420463176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.964204684730646
|
||
@@ 7 2 -108.609315504764652
|
||
@@ 7 3 -108.541868254140070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0269 %
|
||
|
||
Double Excitation Contribution : 6.9731 %
|
||
|
||
||T1||/||T2|| : 3.6525
|
||
|
||
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 | | 0.958996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.071236 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099585 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164559 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192901
|
||
|
||
Printed all double excitations greater than 0.052813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4055 %
|
||
|
||
Double Excitation Contribution : 11.5945 %
|
||
|
||
||T1||/||T2|| : 2.7613
|
||
|
||
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 | | 0.900437 |
|
||
| 7 1 | 1 1 | 1 | | 0.196276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.244713 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.106943 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.188048
|
||
|
||
Printed all double excitations greater than 0.068101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.0879 %
|
||
|
||
Double Excitation Contribution : 64.9121 %
|
||
|
||
||T1||/||T2|| : 0.7352
|
||
|
||
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 | | -0.312210 |
|
||
| 7 1 | 1 1 | 1 | | 0.476181 |
|
||
| 7 1 | 1 2 | 4 | | -0.119837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.210633 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576532 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.472119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118470
|
||
|
||
Printed all double excitations greater than 0.161136
|
||
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= 0.674058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252269 6.864582
|
||
2 0.607680 16.535803
|
||
3 0.676392 18.405563
|
||
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= 0.676392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252250 6.864085
|
||
2 0.607643 16.534819
|
||
3 0.676311 18.403354
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.539615246448051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0595 %
|
||
|
||
Double Excitation Contribution : 6.9405 %
|
||
|
||
||T1||/||T2|| : 3.6617
|
||
|
||
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 | | 0.959161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070944 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099315 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164156 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192935
|
||
|
||
Printed all double excitations greater than 0.052690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7356 %
|
||
|
||
Double Excitation Contribution : 11.2644 %
|
||
|
||
||T1||/||T2|| : 2.8067
|
||
|
||
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 | | 0.902682 |
|
||
| 7 1 | 1 1 | 1 | | 0.193940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.239786 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.103942 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.188399
|
||
|
||
Printed all double excitations greater than 0.067125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1404 %
|
||
|
||
Double Excitation Contribution : 64.8596 %
|
||
|
||
||T1||/||T2|| : 0.7361
|
||
|
||
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 | | -0.305821 |
|
||
| 7 1 | 1 1 | 1 | | 0.480714 |
|
||
| 7 1 | 1 2 | 4 | | -0.120594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.209704 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.576524 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.471955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.118559
|
||
|
||
Printed all double excitations greater than 0.161071
|
||
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= 0.607643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252791 6.878780
|
||
2 0.608680 16.563033
|
||
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= 0.608680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252783 6.878576
|
||
2 0.608665 16.562622
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.607260896427036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0926 %
|
||
|
||
Double Excitation Contribution : 6.9074 %
|
||
|
||
||T1||/||T2|| : 3.6711
|
||
|
||
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 | | 0.959329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.070656 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099032 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163742 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.192969
|
||
|
||
Printed all double excitations greater than 0.052564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0524 %
|
||
|
||
Double Excitation Contribution : 10.9476 %
|
||
|
||
||T1||/||T2|| : 2.8521
|
||
|
||
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 | | 0.904855 |
|
||
| 7 1 | 1 1 | 1 | | 0.191610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.234956 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100970 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.090384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.188735
|
||
|
||
Printed all double excitations greater than 0.066174
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255131 6.942459
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255118 6.942118
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.960807910668166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2413 %
|
||
|
||
Double Excitation Contribution : 6.7587 %
|
||
|
||
||T1||/||T2|| : 3.7143
|
||
|
||
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 | | 0.960082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069417 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.097696 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.161862 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.193123
|
||
|
||
Printed all double excitations greater than 0.051995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.715233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2053212642 5.5870758065
|
||
2 0.5587626889 15.2047062098
|
||
3 0.6291940694 17.1212415647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.010604809865555
|
||
@@ 7 2 -108.657163385160359
|
||
@@ 7 3 -108.586732004671902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2504 % / 1.1585 %
|
||
|
||
||T1||/||T2|| : 8.3652
|
||
|
||
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 | | 0.986438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028817 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059461 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033194 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 1.5911 %
|
||
|
||
||T1||/||T2|| : 7.5404
|
||
|
||
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 | | 0.955479 |
|
||
| 5 3 | 2 1 | 9 | | -0.198374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.077309 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.054361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
|
||
Printed all double excitations greater than 0.026294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3353 %
|
||
|
||
Double Excitation Contribution (+/-): 15.0877 % / 70.5769 %
|
||
|
||
||T1||/||T2|| : 0.4091
|
||
|
||
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 | | -0.088695 |
|
||
| 5 3 | 1 1 | 8 | | -0.117475 |
|
||
| 7 1 | 1 1 | 1 | | 0.335836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.378197 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531573 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.611638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.075724
|
||
|
||
|
||
Printed all double excitations greater than 0.185110
|
||
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= 0.629194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206051 5.606938
|
||
2 0.559844 15.234125
|
||
3 0.632640 17.215022
|
||
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= 0.632640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206028 5.606317
|
||
2 0.559808 15.233143
|
||
3 0.632512 17.211532
|
||
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= 0.632512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206029 5.606340
|
||
2 0.559809 15.233180
|
||
3 0.632517 17.211659
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.583409213349697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2489 % / 1.1541 %
|
||
|
||
||T1||/||T2|| : 8.3828
|
||
|
||
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 | | 0.986441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028734 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059303 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033287 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
|
||
Printed all double excitations greater than 0.023690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 1.5472 %
|
||
|
||
||T1||/||T2|| : 7.6453
|
||
|
||
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 | | 0.955521 |
|
||
| 5 3 | 2 1 | 9 | | -0.198840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.075323 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.026016 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198311
|
||
|
||
|
||
Printed all double excitations greater than 0.025939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.6211 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8449 % / 70.5341 %
|
||
|
||
||T1||/||T2|| : 0.4138
|
||
|
||
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 | | -0.088966 |
|
||
| 5 3 | 1 1 | 8 | | -0.108179 |
|
||
| 7 1 | 1 1 | 1 | | 0.343141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.375089 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.529416 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.613634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.076475
|
||
|
||
|
||
Printed all double excitations greater than 0.184801
|
||
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= 0.559809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206587 5.621510
|
||
2 0.560647 15.255972
|
||
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= 0.560647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.206582 5.621394
|
||
2 0.560637 15.255697
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.655289522661164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2479 % / 1.1507 %
|
||
|
||
||T1||/||T2|| : 8.3964
|
||
|
||
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 | | 0.986444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028676 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059167 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033352 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 1.5151 %
|
||
|
||
||T1||/||T2|| : 7.7239
|
||
|
||
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 | | 0.955570 |
|
||
| 5 3 | 2 1 | 9 | | -0.199141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.073940 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025851 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.053084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025679
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.206582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208840 5.682825
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208830 5.682563
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.007095715002350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2432 % / 1.1334 %
|
||
|
||
||T1||/||T2|| : 8.4645
|
||
|
||
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 | | 0.986474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028362 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058481 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033540 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023465
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.949735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2317324069 6.3057595592
|
||
2 0.2494554953 6.7880293253
|
||
3 0.8282298195 22.5372798324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.984193667118035
|
||
@@ 8 2 -108.966470578780417
|
||
@@ 8 3 -108.387696254566961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9782 %
|
||
|
||
Double Excitation Contribution : 2.0218 %
|
||
|
||
||T1||/||T2|| : 6.9615
|
||
|
||
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 | | -0.696889 |
|
||
| 7 2 | 1 1 | 3 | | 0.696889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010635 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010635 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006800 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006800 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005727 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007195 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005727 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007195 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014755 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008071 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014755 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008071 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012423 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006555 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022616 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.011667 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021661 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016564 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014512 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016581 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015817 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016581 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012423 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006555 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008555 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021661 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016564 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022616 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008555 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.011667 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014512 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015817 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008494 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013158 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006265 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011242 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009076 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005947 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006867 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011242 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007993 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006097 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006810 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006846 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013379 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013379 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023950 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023950 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006810 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008773 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006846 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006675 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008494 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013158 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006265 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011242 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011242 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009076 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005947 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006867 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007993 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006097 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006810 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006846 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013379 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013379 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023950 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006810 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006846 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023950 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008773 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006675 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005868 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011773 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006519 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020770 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006555 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014512 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006127 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014255 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009165 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006980 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007550 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012423 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006564 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013417 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007519 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008744 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.020006 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008520 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005941 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006457 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006177 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012423 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005868 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006555 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014512 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007519 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008520 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006564 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008744 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013417 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011773 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006519 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006127 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014255 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006979 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007550 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005941 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006177 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020770 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.020006 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006457 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.197968
|
||
|
||
Printed all double excitations greater than 0.005688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2821 %
|
||
|
||
Double Excitation Contribution : 3.7179 %
|
||
|
||
||T1||/||T2|| : 5.0889
|
||
|
||
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 | | 0.691365 |
|
||
| 7 2 | 1 1 | 3 | | 0.691365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066320 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062823 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066320 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196247
|
||
|
||
Printed all double excitations greater than 0.038564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0681 %
|
||
|
||
Double Excitation Contribution : 99.9319 %
|
||
|
||
||T1||/||T2|| : 0.0261
|
||
|
||
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 | | -0.016908 |
|
||
| 6 3 | 2 1 | 7 | | 0.007234 |
|
||
| 7 2 | 1 1 | 3 | | 0.016907 |
|
||
| 7 2 | 2 1 | 4 | | -0.007234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684230 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.005220
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
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= 0.828230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234939 6.393014
|
||
2 0.252672 6.875557
|
||
3 0.834503 22.707989
|
||
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= 0.834503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234790 6.388960
|
||
2 0.252522 6.871461
|
||
3 0.834198 22.699679
|
||
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= 0.834198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.234797 6.389153
|
||
2 0.252529 6.871655
|
||
3 0.834213 22.700087
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.381713217237959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution : 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9238
|
||
|
||
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 | | -0.696750 |
|
||
| 7 2 | 1 1 | 3 | | 0.696750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010690 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010690 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006808 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006808 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005818 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007251 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005818 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007251 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014793 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008103 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014793 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008103 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012420 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006554 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023253 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012045 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022186 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016895 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014505 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016603 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015819 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016603 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012420 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006554 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008581 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022186 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016895 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023253 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008581 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012045 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014505 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015819 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008498 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013163 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022338 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006333 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011252 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022338 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009066 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005915 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006873 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011252 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007998 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006163 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006815 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006834 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013409 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013409 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023951 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023951 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006815 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008782 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006834 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006692 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008498 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013163 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006333 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011252 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011252 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022338 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022338 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009066 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005915 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006873 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007998 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006163 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006815 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006834 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013409 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013409 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023951 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006815 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006834 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023951 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008782 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006692 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.005815 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011456 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006420 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020762 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006554 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014505 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006121 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014234 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009158 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006989 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007543 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012420 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007168 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013757 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008235 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019978 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.008907 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005929 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006444 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006182 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012420 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.005815 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006554 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014505 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008235 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.008907 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007168 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013757 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011456 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006420 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006121 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014234 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006989 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007543 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005929 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006182 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020762 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019978 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006444 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
Printed all double excitations greater than 0.005718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2902 %
|
||
|
||
Double Excitation Contribution : 3.7098 %
|
||
|
||
||T1||/||T2|| : 5.0947
|
||
|
||
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 | | 0.691333 |
|
||
| 7 2 | 1 1 | 3 | | 0.691333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.065300 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.062447 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.065300 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.062447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196255
|
||
|
||
Printed all double excitations greater than 0.038522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0677 %
|
||
|
||
Double Excitation Contribution : 99.9323 %
|
||
|
||
||T1||/||T2|| : 0.0260
|
||
|
||
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 | | -0.016805 |
|
||
| 6 3 | 2 1 | 7 | | 0.007331 |
|
||
| 7 2 | 1 1 | 3 | | 0.016805 |
|
||
| 7 2 | 2 1 | 4 | | -0.007332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684252 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.005205
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
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= 0.252529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244605 6.656039
|
||
2 0.262551 7.144386
|
||
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= 0.262551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244486 6.652797
|
||
2 0.262427 7.140999
|
||
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= 0.262427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244487 6.652836
|
||
2 0.262428 7.141040
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.953497689597356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8932 %
|
||
|
||
Double Excitation Contribution : 2.1068 %
|
||
|
||
||T1||/||T2|| : 6.8166
|
||
|
||
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 | | -0.696318 |
|
||
| 7 2 | 1 1 | 3 | | 0.696318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010894 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010894 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006845 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006845 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006103 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007424 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006103 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007424 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014924 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008212 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014924 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008212 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006545 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025055 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013114 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023655 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017824 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014466 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016632 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015788 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016632 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006545 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008678 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023655 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017824 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025055 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008678 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013114 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014466 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015788 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013175 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006537 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011280 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008985 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006892 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011280 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006374 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013486 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013486 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008804 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006734 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013175 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006537 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011280 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011280 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008985 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006892 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006374 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013486 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013486 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008804 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006734 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010390 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006081 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020672 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006545 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014466 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006110 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014157 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007029 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008983 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014745 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010383 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008755 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019828 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010035 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005892 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006403 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006197 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006545 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014466 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010383 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010035 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008983 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008755 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014745 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010390 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006081 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006110 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014157 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007029 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005892 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006197 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020672 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019828 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006403 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197882
|
||
|
||
Printed all double excitations greater than 0.005806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3250 %
|
||
|
||
Double Excitation Contribution : 3.6750 %
|
||
|
||
||T1||/||T2|| : 5.1197
|
||
|
||
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 | | 0.691254 |
|
||
| 7 2 | 1 1 | 3 | | 0.691254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061955 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.061028 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061955 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.061028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196291
|
||
|
||
Printed all double excitations greater than 0.038340
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244699 6.658586
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244696 6.658521
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.971229934683663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8919 %
|
||
|
||
Double Excitation Contribution : 2.1081 %
|
||
|
||
||T1||/||T2|| : 6.8143
|
||
|
||
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 | | -0.696310 |
|
||
| 7 2 | 1 1 | 3 | | 0.696310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010899 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010899 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006847 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006847 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006110 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007431 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006110 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007431 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014929 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008217 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014929 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008217 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012393 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006544 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025086 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013141 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.023681 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.017848 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014465 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016631 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015787 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016631 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012393 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006544 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.008682 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.023681 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.017848 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025086 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.008682 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013141 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014465 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015787 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008499 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013176 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022320 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006538 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.011281 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022320 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008983 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006893 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.011281 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008007 |
|
||
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006377 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006828 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.006791 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013487 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013487 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.023929 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023929 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006828 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008805 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006791 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.006736 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008499 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013176 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006538 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.011281 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.011281 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022320 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022320 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008983 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006893 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008007 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006377 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006828 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006791 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013487 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013487 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023929 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006828 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.006791 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.023929 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008805 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.006736 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010373 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006076 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020667 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006544 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014465 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006111 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014155 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009124 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007031 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007519 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012393 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009016 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.014767 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010421 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008756 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019822 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010060 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005893 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006404 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006198 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012393 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006544 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014465 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010421 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010060 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009016 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008756 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.014767 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010373 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006076 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006111 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014155 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007031 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007519 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005893 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006198 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020667 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019822 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006404 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197881
|
||
|
||
Printed all double excitations greater than 0.005808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.764162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1943570059 5.2887231610
|
||
2 0.2239230879 6.0932571777
|
||
3 0.6739980989 18.3404212270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.021569068177484
|
||
@@ 8 2 -108.992002986181902
|
||
@@ 8 3 -108.541927975122164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0861 % / 0.4667 %
|
||
|
||
||T1||/||T2|| : 13.4124
|
||
|
||
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 | | 0.700770 |
|
||
| 7 2 | 1 1 | 3 | | 0.700770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017094 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1075 % / 0.9595 %
|
||
|
||
||T1||/||T2|| : 9.6288
|
||
|
||
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 | | 0.700006 |
|
||
| 7 2 | 1 1 | 3 | | -0.700006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033543 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031676 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033543 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3768 % / 98.5424 %
|
||
|
||
||T1||/||T2|| : 0.1045
|
||
|
||
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 | | 0.043944 |
|
||
| 8 1 | 1 2 | 2 | | -0.093235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692636 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020793
|
||
|
||
|
||
Printed all double excitations greater than 0.198916
|
||
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= 0.673998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195693 5.325090
|
||
2 0.225514 6.136549
|
||
3 0.677014 18.422490
|
||
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= 0.677014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.195652 5.323972
|
||
2 0.225468 6.135292
|
||
3 0.676918 18.419876
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.539008081340484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0858 % / 0.4675 %
|
||
|
||
||T1||/||T2|| : 13.4068
|
||
|
||
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 | | 0.700734 |
|
||
| 7 2 | 1 1 | 3 | | 0.700734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017052 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1072 % / 0.9536 %
|
||
|
||
||T1||/||T2|| : 9.6576
|
||
|
||
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 | | 0.699995 |
|
||
| 7 2 | 1 1 | 3 | | -0.699995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033160 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.031515 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033160 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.031515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 98.5356 %
|
||
|
||
||T1||/||T2|| : 0.1049
|
||
|
||
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 | | 0.044212 |
|
||
| 8 1 | 1 2 | 2 | | -0.093578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692581 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020875
|
||
|
||
|
||
Printed all double excitations greater than 0.198908
|
||
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= 0.225468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200566 5.457689
|
||
2 0.231374 6.296010
|
||
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= 0.231374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200518 5.456362
|
||
2 0.231318 6.294494
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.984607669960269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0844 % / 0.4693 %
|
||
|
||
||T1||/||T2|| : 13.4021
|
||
|
||
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 | | 0.700599 |
|
||
| 7 2 | 1 1 | 3 | | 0.700599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016856 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1055 % / 0.9302 %
|
||
|
||
||T1||/||T2|| : 9.7748
|
||
|
||
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 | | 0.699955 |
|
||
| 7 2 | 1 1 | 3 | | -0.699955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031699 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.030902 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031699 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.030902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020355
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200776 5.463393
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200774 5.463336
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.015152155592006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0843 % / 0.4693 %
|
||
|
||
||T1||/||T2|| : 13.4024
|
||
|
||
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 | | 0.700594 |
|
||
| 7 2 | 1 1 | 3 | | 0.700594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016849 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.014881
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total MP2 energy: -109.2186559218
|
||
Total CC2 energy: -109.2330828525
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8155453 | 22.19212 | 178991.497 | 90.76 |
|
||
| ^1Ag | 2 | 0.9909061 | 26.96393 | 217478.757 | 79.29 |
|
||
| ^1Ag | 3 | 1.0093056 | 27.46460 | 221516.981 | 82.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7623600 | 20.74487 | 167318.685 | 97.26 |
|
||
| ^3Ag | 2 | 0.9438617 | 25.68378 | 207153.702 | 97.54 |
|
||
| ^3Ag | 3 | 1.0009074 | 27.23608 | 219673.778 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4908829 | 13.35760 | 107736.350 | 88.12 |
|
||
| ^1B3u | 2 | 0.9996639 | 27.20224 | 219400.873 | 89.06 |
|
||
| ^1B3u | 3 | 1.0506379 | 28.58931 | 230588.357 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3983820 | 10.84053 | 87434.746 | 97.58 |
|
||
| ^3B3u | 2 | 0.9759577 | 26.55716 | 214197.949 | 96.00 |
|
||
| ^3B3u | 3 | 1.0155778 | 27.63528 | 222893.565 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4908822 | 13.35758 | 107736.191 | 88.12 |
|
||
| ^1B2u | 2 | 0.9996642 | 27.20225 | 219400.922 | 89.06 |
|
||
| ^1B2u | 3 | 1.0506374 | 28.58930 | 230588.257 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3983828 | 10.84055 | 87434.914 | 97.58 |
|
||
| ^3B2u | 2 | 0.9759575 | 26.55716 | 214197.919 | 96.00 |
|
||
| ^3B2u | 3 | 1.0155795 | 27.63532 | 222893.925 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0093057 | 27.46461 | 221516.995 | 73.93 |
|
||
| ^1B1g | 2 | 1.0161164 | 27.64993 | 223011.769 | 75.65 |
|
||
| ^1B1g | 3 | 1.2024753 | 32.72102 | 263912.819 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0021853 | 27.27085 | 219954.239 | 93.93 |
|
||
| ^3B1g | 2 | 1.0153193 | 27.62824 | 222836.820 | 92.09 |
|
||
| ^3B1g | 3 | 1.2024754 | 32.72102 | 263912.833 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3041411 | 8.27610 | 66751.255 | 97.83 |
|
||
| ^1B1u | 2 | 0.4691822 | 12.76710 | 102973.589 | 97.39 |
|
||
| ^1B1u | 3 | 0.7051873 | 19.18912 | 154770.727 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1895283 | 5.15733 | 41596.650 | 99.53 |
|
||
| ^3B1u | 2 | 0.2361111 | 6.42491 | 51820.403 | 99.51 |
|
||
| ^3B1u | 3 | 0.5722215 | 15.57094 | 125588.097 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 |
|
||
| ^1B2g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 |
|
||
| ^1B2g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 |
|
||
| ^3B2g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 |
|
||
| ^3B2g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2675897 | 7.28149 | 58729.150 | 94.86 |
|
||
| ^1B3g | 2 | 0.6614520 | 17.99902 | 145171.928 | 97.78 |
|
||
| ^1B3g | 3 | 0.8828475 | 24.02350 | 193762.630 | 85.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2249479 | 6.12114 | 49370.351 | 98.65 |
|
||
| ^3B3g | 2 | 0.6058241 | 16.48531 | 132963.019 | 99.44 |
|
||
| ^3B3g | 3 | 0.8545269 | 23.25286 | 187546.970 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2785470 | 7.57965 | 61133.996 | 98.30 |
|
||
| ^1Au | 2 | 0.3041408 | 8.27609 | 66751.180 | 97.83 |
|
||
| ^1Au | 3 | 1.1608507 | 31.58835 | 254777.278 | 92.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2361054 | 6.42476 | 51819.149 | 99.51 |
|
||
| ^3Au | 2 | 0.2741476 | 7.45994 | 60168.444 | 99.33 |
|
||
| ^3Au | 3 | 1.1510175 | 31.32078 | 252619.130 | 98.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4175375792
|
||
2 ^1Ag -108.2421767178
|
||
3 ^1Ag -108.2237772128
|
||
1 ^3Ag -108.4707228246
|
||
2 ^3Ag -108.2892211271
|
||
3 ^3Ag -108.2321754661
|
||
1 ^1B3u -108.7421999173
|
||
2 ^1B3u -108.2334189134
|
||
3 ^1B3u -108.1824449846
|
||
1 ^3B3u -108.8347008327
|
||
2 ^3B3u -108.2571251756
|
||
3 ^3B3u -108.2175050341
|
||
1 ^1B2u -108.7422006440
|
||
2 ^1B2u -108.2334186869
|
||
3 ^1B2u -108.1824454366
|
||
1 ^3B2u -108.8347000672
|
||
2 ^3B2u -108.2571253144
|
||
3 ^3B2u -108.2175033928
|
||
1 ^1B1g -108.2237771516
|
||
2 ^1B1g -108.2169664602
|
||
3 ^1B1g -108.0306075597
|
||
1 ^3B1g -108.2308975898
|
||
2 ^3B1g -108.2177635845
|
||
3 ^3B1g -108.0306074989
|
||
1 ^1B1u -108.9289417550
|
||
2 ^1B1u -108.7639006545
|
||
3 ^1B1u -108.5278955284
|
||
1 ^3B1u -109.0435545701
|
||
2 ^3B1u -108.9969717196
|
||
3 ^3B1u -108.6608613731
|
||
1 ^1B2g -108.9654931557
|
||
2 ^1B2g -108.5716308735
|
||
3 ^1B2g -108.3502353421
|
||
1 ^3B2g -109.0081349778
|
||
2 ^3B2g -108.6272587570
|
||
3 ^3B2g -108.3785559758
|
||
1 ^1B3g -108.9654931557
|
||
2 ^1B3g -108.5716308735
|
||
3 ^1B3g -108.3502353421
|
||
1 ^3B3g -109.0081349778
|
||
2 ^3B3g -108.6272587570
|
||
3 ^3B3g -108.3785559758
|
||
1 ^1Au -108.9545358709
|
||
2 ^1Au -108.9289420961
|
||
3 ^1Au -108.0722321503
|
||
1 ^3Au -108.9969774351
|
||
2 ^3Au -108.9589352463
|
||
3 ^3Au -108.0820653952
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total RSTAR energy: -109.2330828525
|
||
Total CCSD energy: -109.1930732220
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4615761 | 12.56013 | 101304.249 | 0.58 |
|
||
| ^1Ag | 2 | 0.6082537 | 16.55143 | 133496.256 | 0.16 |
|
||
| ^1Ag | 3 | 0.6219755 | 16.92482 | 136507.848 | 4.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6634410 | 18.05315 | 145608.471 | 8.15 |
|
||
| ^3Ag | 2 | 0.7504660 | 20.42122 | 164708.246 | 93.80 |
|
||
| ^3Ag | 3 | 0.8748633 | 23.80624 | 192010.295 | 25.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 |
|
||
| ^1B3u | 2 | 0.6040058 | 16.43583 | 132563.947 | 28.15 |
|
||
| ^1B3u | 3 | 0.6491062 | 17.66308 | 142462.353 | 5.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3875778 | 10.54653 | 85063.504 | 96.48 |
|
||
| ^3B3u | 2 | 0.5076788 | 13.81464 | 111422.626 | 1.62 |
|
||
| ^3B3u | 3 | 0.5701374 | 15.51423 | 125130.694 | 9.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4506797 | 12.26362 | 98912.757 | 63.17 |
|
||
| ^1B2u | 2 | 0.6040058 | 16.43583 | 132563.945 | 28.15 |
|
||
| ^1B2u | 3 | 0.6491063 | 17.66308 | 142462.358 | 5.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3875778 | 10.54653 | 85063.503 | 96.48 |
|
||
| ^3B2u | 2 | 0.5076789 | 13.81465 | 111422.636 | 1.62 |
|
||
| ^3B2u | 3 | 0.5701373 | 15.51423 | 125130.683 | 9.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5290220 | 14.39542 | 116106.902 | 0.00 |
|
||
| ^1B1g | 2 | 0.6082537 | 16.55142 | 133496.248 | 0.08 |
|
||
| ^1B1g | 3 | 0.6219777 | 16.92488 | 136508.332 | 2.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4606904 | 12.53602 | 101109.849 | 0.14 |
|
||
| ^3B1g | 2 | 0.5200024 | 14.14999 | 114127.343 | 0.52 |
|
||
| ^3B1g | 3 | 0.6130973 | 16.68323 | 134559.311 | 0.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2743915 | 7.46657 | 60221.984 | 96.34 |
|
||
| ^1B1u | 2 | 0.4644545 | 12.63845 | 101935.978 | 96.68 |
|
||
| ^1B1u | 3 | 0.7222912 | 19.65454 | 158524.599 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1462317 | 3.97917 | 32094.148 | 99.50 |
|
||
| ^3B1u | 2 | 0.2052667 | 5.58559 | 45050.843 | 99.44 |
|
||
| ^3B1u | 3 | 0.5581480 | 15.18798 | 122499.319 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 |
|
||
| ^1B2g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 |
|
||
| ^1B2g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 |
|
||
| ^3B2g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 |
|
||
| ^3B2g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2597573 | 7.06836 | 57010.141 | 94.22 |
|
||
| ^1B3g | 2 | 0.6265887 | 17.05034 | 137520.315 | 94.14 |
|
||
| ^1B3g | 3 | 0.7394733 | 20.12209 | 162295.622 | 45.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2122976 | 5.77691 | 46593.941 | 98.78 |
|
||
| ^3B3g | 2 | 0.5729252 | 15.59009 | 125742.539 | 98.92 |
|
||
| ^3B3g | 3 | 0.7152327 | 19.46247 | 156975.423 | 36.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2546253 | 6.92871 | 55883.797 | 97.68 |
|
||
| ^1Au | 2 | 0.2743917 | 7.46658 | 60222.006 | 96.33 |
|
||
| ^1Au | 3 | 0.9497352 | 25.84361 | 208442.791 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2052670 | 5.58560 | 45050.889 | 99.44 |
|
||
| ^3Au | 2 | 0.2410575 | 6.55951 | 52906.015 | 99.05 |
|
||
| ^3Au | 3 | 0.7641623 | 20.79391 | 167714.243 | 1.42 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7314970962
|
||
2 ^1Ag -108.5848195171
|
||
3 ^1Ag -108.5710976957
|
||
1 ^3Ag -108.5296322053
|
||
2 ^3Ag -108.4426072292
|
||
3 ^3Ag -108.3182099384
|
||
1 ^1B3u -108.7423935358
|
||
2 ^1B3u -108.5890674336
|
||
3 ^1B3u -108.5439669732
|
||
1 ^3B3u -108.8054953741
|
||
2 ^3B3u -108.6853943801
|
||
3 ^3B3u -108.6229358244
|
||
1 ^1B2u -108.7423935373
|
||
2 ^1B2u -108.5890674424
|
||
3 ^1B2u -108.5439669529
|
||
1 ^3B2u -108.8054953811
|
||
2 ^3B2u -108.6853943351
|
||
3 ^3B2u -108.6229358745
|
||
1 ^1B1g -108.6640512478
|
||
2 ^1B1g -108.5848195562
|
||
3 ^1B1g -108.5710954899
|
||
1 ^3B1g -108.7323828490
|
||
2 ^3B1g -108.6730707819
|
||
3 ^3B1g -108.5799758834
|
||
1 ^1B1u -108.9186816724
|
||
2 ^1B1u -108.7286187279
|
||
3 ^1B1u -108.4707819968
|
||
1 ^3B1u -109.0468415238
|
||
2 ^3B1u -108.9878064745
|
||
3 ^3B1u -108.6349252517
|
||
1 ^1B2g -108.9333159043
|
||
2 ^1B2g -108.5664845573
|
||
3 ^1B2g -108.4535999534
|
||
1 ^3B2g -108.9807756036
|
||
2 ^3B2g -108.6201480517
|
||
3 ^3B2g -108.4778405598
|
||
1 ^1B3g -108.9333159043
|
||
2 ^1B3g -108.5664845573
|
||
3 ^1B3g -108.4535999534
|
||
1 ^3B3g -108.9807756036
|
||
2 ^3B3g -108.6201480517
|
||
3 ^3B3g -108.4778405598
|
||
1 ^1Au -108.9384479046
|
||
2 ^1Au -108.9186815683
|
||
3 ^1Au -108.2433379783
|
||
1 ^3Au -108.9878062644
|
||
2 ^3Au -108.9520156769
|
||
3 ^3Au -108.4289108970
|
||
|
||
|
||
Total SCF energy: -108.8266142735
|
||
Total RSTAR energy: -109.1930732220
|
||
Total CC3 energy: -109.2159260741
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4012036 | 10.91731 | 88054.013 | 0.43 |
|
||
| ^1Ag | 2 | 0.4754759 | 12.93836 | 104354.892 | 0.00 |
|
||
| ^1Ag | 3 | 0.5330746 | 14.50570 | 116996.347 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4037255 | 10.98593 | 88607.515 | 0.13 |
|
||
| ^3Ag | 2 | 0.5837827 | 15.88554 | 128125.493 | 3.06 |
|
||
| ^3Ag | 3 | 0.5856628 | 15.93669 | 128538.122 | 3.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 |
|
||
| ^1B3u | 2 | 0.5123848 | 13.94270 | 112455.470 | 0.04 |
|
||
| ^1B3u | 3 | 0.5397463 | 14.68724 | 118460.615 | 39.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 |
|
||
| ^3B3u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 |
|
||
| ^3B3u | 3 | 0.4821234 | 13.11925 | 105813.858 | 31.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4144138 | 11.27677 | 90953.307 | 38.63 |
|
||
| ^1B2u | 2 | 0.5123848 | 13.94270 | 112455.473 | 0.04 |
|
||
| ^1B2u | 3 | 0.5397459 | 14.68723 | 118460.539 | 39.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3799803 | 10.33979 | 83396.028 | 92.02 |
|
||
| ^3B2u | 2 | 0.4279050 | 11.64389 | 93914.288 | 3.58 |
|
||
| ^3B2u | 3 | 0.4821234 | 13.11925 | 105813.855 | 31.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4754759 | 12.93836 | 104354.893 | 0.00 |
|
||
| ^1B1g | 2 | 0.5330716 | 14.50561 | 116995.681 | 0.07 |
|
||
| ^1B1g | 3 | 0.5499308 | 14.96438 | 120695.868 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4037268 | 10.98597 | 88607.798 | 0.13 |
|
||
| ^3B1g | 2 | 0.4554649 | 12.39383 | 99962.992 | 0.36 |
|
||
| ^3B1g | 3 | 0.5216273 | 14.19420 | 114483.958 | 0.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2624284 | 7.14104 | 57596.374 | 96.32 |
|
||
| ^1B1u | 2 | 0.4139275 | 11.26354 | 90846.579 | 96.83 |
|
||
| ^1B1u | 3 | 0.6908406 | 18.79873 | 151621.977 | 90.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1473413 | 4.00936 | 32337.687 | 99.48 |
|
||
| ^3B1u | 2 | 0.2007758 | 5.46339 | 44065.193 | 99.45 |
|
||
| ^3B1u | 3 | 0.5515102 | 15.00736 | 121042.504 | 97.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 |
|
||
| ^1B2g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 |
|
||
| ^1B2g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 |
|
||
| ^3B2g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 |
|
||
| ^3B2g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2551182 | 6.94212 | 55991.964 | 93.24 |
|
||
| ^1B3g | 2 | 0.6086652 | 16.56262 | 133586.564 | 89.05 |
|
||
| ^1B3g | 3 | 0.6763108 | 18.40335 | 148433.068 | 35.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2088304 | 5.68256 | 45832.966 | 98.62 |
|
||
| ^3B3g | 2 | 0.5606366 | 15.25570 | 123045.499 | 98.35 |
|
||
| ^3B3g | 3 | 0.6325169 | 17.21166 | 138821.404 | 14.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2446961 | 6.65852 | 53704.594 | 97.89 |
|
||
| ^1Au | 2 | 0.2624284 | 7.14104 | 57596.372 | 96.33 |
|
||
| ^1Au | 3 | 0.8342129 | 22.70009 | 183088.558 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2007739 | 5.46334 | 44064.781 | 99.45 |
|
||
| ^3Au | 2 | 0.2313184 | 6.29449 | 50768.521 | 98.96 |
|
||
| ^3Au | 3 | 0.6769180 | 18.41988 | 148566.326 | 1.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8147224649
|
||
2 ^1Ag -108.7404501944
|
||
3 ^1Ag -108.6828514878
|
||
1 ^3Ag -108.8122005255
|
||
2 ^3Ag -108.6321433691
|
||
3 ^3Ag -108.6302632918
|
||
1 ^1B3u -108.8015123123
|
||
2 ^1B3u -108.7035412490
|
||
3 ^1B3u -108.6761797945
|
||
1 ^3B3u -108.8359458093
|
||
2 ^3B3u -108.7880210902
|
||
3 ^3B3u -108.7338026569
|
||
1 ^1B2u -108.8015123122
|
||
2 ^1B2u -108.7035412341
|
||
3 ^1B2u -108.6761801393
|
||
1 ^3B2u -108.8359458095
|
||
2 ^3B2u -108.7880210893
|
||
3 ^3B2u -108.7338026729
|
||
1 ^1B1g -108.7404501927
|
||
2 ^1B1g -108.6828545233
|
||
3 ^1B1g -108.6659952328
|
||
1 ^3B1g -108.8121992384
|
||
2 ^3B1g -108.7604611633
|
||
3 ^3B1g -108.6942987774
|
||
1 ^1B1u -108.9534976812
|
||
2 ^1B1u -108.8019985976
|
||
3 ^1B1u -108.5250855069
|
||
1 ^3B1u -109.0685847313
|
||
2 ^3B1u -109.0151502793
|
||
3 ^3B1u -108.6644158388
|
||
1 ^1B2g -108.9608079107
|
||
2 ^1B2g -108.6072608964
|
||
3 ^1B2g -108.5396152464
|
||
1 ^3B2g -109.0070957150
|
||
2 ^3B2g -108.6552895227
|
||
3 ^3B2g -108.5834092133
|
||
1 ^1B3g -108.9608079107
|
||
2 ^1B3g -108.6072608964
|
||
3 ^1B3g -108.5396152464
|
||
1 ^3B3g -109.0070957150
|
||
2 ^3B3g -108.6552895227
|
||
3 ^3B3g -108.5834092133
|
||
1 ^1Au -108.9712299347
|
||
2 ^1Au -108.9534976896
|
||
3 ^1Au -108.3817132172
|
||
1 ^3Au -109.0151521556
|
||
2 ^3Au -108.9846076700
|
||
3 ^3Au -108.5390080813
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1495.105 314.795
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:22 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 minutes 55 seconds
|
||
Total wall time used in DALTON: 5 minutes 15 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:16:22 2019
|
||
Host name : nazare089.cluster
|