15368 lines
602 KiB
Plaintext
15368 lines
602 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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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 10:01:57 2019
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Host name : nazare078.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.400
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.20000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 15.321873 0.000000 1.000000 0.000000
|
||
IC 15.321873 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 32984.15 MHz ( 1.100233 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 33.750000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.387861 -1.867184 -0.781618
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.820906
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.388667 -1.420117 -0.524952
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.639094
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.639094
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.536701932 2.22D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002544
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.676758305 4.07D-01 -1.40D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996524
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.683816645 1.05D-01 -7.06D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999696
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.684455908 3.14D-02 -6.39D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998583
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.684510585 4.46D-03 -5.47D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998814
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.684511716 3.89D-04 -1.13D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998789
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.684511726 3.43D-05 -1.01D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998790
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.684511726 2.75D-06 -7.97D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998790
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.684511726 3.73D-07 -4.55D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.684511726480 3.73D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.41610521 -1.85882363 -0.80193964 1.48467363 1.68687013
|
||
3.52620822 3.83113977 7.46895499
|
||
|
||
2 B3u -0.84409123 1.33300408 3.49156381
|
||
|
||
3 B2u -0.84409123 1.33300408 3.49156381
|
||
|
||
4 B1g 3.83113977
|
||
|
||
5 B1u -26.41574291 -1.45647996 0.23290090 1.31443663 2.22249944
|
||
3.95886019 5.32894053 8.13793126
|
||
|
||
6 B2g -0.63047452 1.49383219 4.39318951
|
||
|
||
7 B3g -0.63047452 1.49383219 4.39318951
|
||
|
||
8 Au 3.95886019
|
||
|
||
E(LUMO) : 0.23290090 au (symmetry 5)
|
||
- E(HOMO) : -0.63047452 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.86337542 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.684511726480
|
||
@ Nuclear repulsion: 33.750000000000
|
||
@ Electronic energy: -232.434511726480
|
||
|
||
@ Final gradient norm: 0.000000372622
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7074 -0.0027 0.0017 -0.2887 -0.2453 0.0882 -0.0000
|
||
2 F :s 0.0025 0.6485 0.2037 -1.2881 -1.0397 0.5224 -0.0000
|
||
3 F :s -0.0005 -0.0474 0.0877 1.7100 1.1583 -0.3377 0.0000
|
||
4 F :pz -0.0013 -0.1475 0.6601 -0.5829 0.7743 -0.3337 -0.0000
|
||
5 F :pz 0.0010 0.0289 -0.0281 0.7549 -0.9210 0.2900 0.0000
|
||
6 F :dxx -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 -0.3520
|
||
7 F :dyy -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 0.3520
|
||
8 F :dzz -0.0006 0.0135 -0.0242 -0.0698 -0.1570 -0.3966 -0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3713
|
||
2 F :s 2.7879
|
||
3 F :s -0.8578
|
||
4 F :pz 0.0434
|
||
5 F :pz -0.0545
|
||
6 F :dxx -0.5948
|
||
7 F :dyy -0.5948
|
||
8 F :dzz -0.5010
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6762 -0.9575 -0.0059
|
||
2 F :px -0.0183 1.0716 0.0699
|
||
3 F :dxz -0.0173 -0.0023 0.6844
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6762 -0.9575 -0.0059
|
||
2 F :py -0.0183 1.0716 0.0699
|
||
3 F :dyz -0.0173 -0.0023 0.6844
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7040
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7075 0.0019 0.0007 0.0373 0.5413 0.0000 -0.2243
|
||
2 F :s 0.0024 0.7287 -0.2832 0.2973 2.0991 0.0000 -0.6919
|
||
3 F :s -0.0017 0.0375 -0.3228 0.2613 -3.7475 -0.0000 1.7413
|
||
4 F :pz -0.0010 0.1169 0.7241 0.8920 -0.1749 -0.0000 -0.0421
|
||
5 F :pz 0.0015 -0.0302 0.3597 -1.6057 1.3000 0.0000 -0.8432
|
||
6 F :dxx -0.0003 0.0005 -0.0015 0.0092 0.0855 0.3551 -0.2930
|
||
7 F :dyy -0.0003 0.0005 -0.0015 0.0092 0.0855 -0.3551 -0.2930
|
||
8 F :dzz -0.0005 -0.0043 0.0100 0.0302 0.1323 0.0000 0.4481
|
||
|
||
Orbital 8
|
||
1 F :s 0.3063
|
||
2 F :s 2.6224
|
||
3 F :s -0.0310
|
||
4 F :pz 0.0585
|
||
5 F :pz -0.4352
|
||
6 F :dxx -0.6090
|
||
7 F :dyy -0.6090
|
||
8 F :dzz -0.6072
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7525 -0.9127 0.0849
|
||
2 F :px 0.0182 1.3712 -0.2187
|
||
3 F :dxz 0.0003 0.0279 0.7422
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7525 -0.9127 0.0849
|
||
2 F :py 0.0182 1.3712 -0.2187
|
||
3 F :dyz 0.0003 0.0279 0.7422
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7103
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:01:57 2019
|
||
Host name : nazare078.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 -26.4161
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4157
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0675964371658893
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0676051684166339
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0706368196464382
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0709702710197746
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0709646060875286
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0709642365073933
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0709650435267406
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0709650599990255
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0709650398828785
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0709650401589101
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.070965040159
|
||
Final 2-norm of the CC vector function: 1.21601072D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
|
||
Total MP2 energy: -199.0675964372
|
||
|
||
Total CC2 energy: -199.0709650402
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
Start vector guessed from diagonal
|
||
... selected element no.415
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0932256090 29.7481820735
|
||
2 1.5566790200 42.3593909038
|
||
3 1.5901910821 43.2713005033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.977739431200888
|
||
@@ 1 2 -197.514286020195328
|
||
@@ 1 3 -197.480773958021814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0916 %
|
||
|
||
Double Excitation Contribution : 5.9084 %
|
||
|
||
||T1||/||T2|| : 3.9906
|
||
|
||
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 | | 0.963048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.098567 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.138405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194002
|
||
|
||
Printed all double excitations greater than 0.048614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1045 %
|
||
|
||
Double Excitation Contribution : 1.8955 %
|
||
|
||
||T1||/||T2|| : 7.1942
|
||
|
||
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 | | 0.320433 |
|
||
| 3 3 | 1 1 | 13 | | -0.320433 |
|
||
| 6 6 | 1 1 | 21 | | 0.622756 |
|
||
| 7 7 | 1 1 | 23 | | -0.622756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.054609 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.054609 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.041686 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.041686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
Printed all double excitations greater than 0.027536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.2713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1312 %
|
||
|
||
Double Excitation Contribution : 7.8688 %
|
||
|
||
||T1||/||T2|| : 3.4218
|
||
|
||
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 | | 0.471210 |
|
||
| 3 3 | 1 1 | 13 | | 0.471210 |
|
||
| 6 6 | 1 1 | 21 | | -0.487648 |
|
||
| 7 7 | 1 1 | 23 | | -0.487648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.090443 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.090443 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.116990 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.116990 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.083037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.191970
|
||
|
||
Printed all double excitations greater than 0.056103
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9921622743 26.9981088433
|
||
2 1.3986995159 38.0605499227
|
||
3 1.4820056689 40.3274256575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.078802765908222
|
||
@@ 1 2 -197.672265524213628
|
||
@@ 1 3 -197.588959371268629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2141 % / 0.7431 %
|
||
|
||
||T1||/||T2|| : 10.1721
|
||
|
||
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 | | 0.984185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.038829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199040
|
||
|
||
|
||
Printed all double excitations greater than 0.019567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.8157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0649 % / 0.1195 %
|
||
|
||
||T1||/||T2|| : 23.2694
|
||
|
||
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 | | -0.468962 |
|
||
| 3 3 | 1 1 | 13 | | -0.468962 |
|
||
| 6 6 | 1 1 | 21 | | -0.506825 |
|
||
| 7 7 | 1 1 | 23 | | -0.506825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.008693 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.008693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199816
|
||
|
||
|
||
Printed all double excitations greater than 0.008587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0580 % / 0.1794 %
|
||
|
||
||T1||/||T2|| : 20.5018
|
||
|
||
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 | | 0.457267 |
|
||
| 3 3 | 1 1 | 13 | | -0.457267 |
|
||
| 6 6 | 1 1 | 21 | | 0.538134 |
|
||
| 7 7 | 1 1 | 23 | | -0.538134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.009852 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010481 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.010481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9988
|
||
|
||
|
||
Printed all single excitations greater than 0.199763
|
||
|
||
|
||
Printed all double excitations greater than 0.009744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.791
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2700078173 7.3472864553
|
||
2 1.3576475063 36.9434679144
|
||
3 1.6618644151 45.2216311034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.800957222893857
|
||
@@ 2 2 -197.713317533903762
|
||
@@ 2 3 -197.409100625087945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9348 %
|
||
|
||
Double Excitation Contribution : 3.0652 %
|
||
|
||
||T1||/||T2|| : 5.6236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.978915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038247 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.043109 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.041568 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.108995 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196911
|
||
|
||
Printed all double excitations greater than 0.035015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3816 %
|
||
|
||
Double Excitation Contribution : 4.6184 %
|
||
|
||
||T1||/||T2|| : 4.5445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047516 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090778 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043164 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.086491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195327
|
||
|
||
Printed all double excitations greater than 0.042981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5172 %
|
||
|
||
Double Excitation Contribution : 2.4828 %
|
||
|
||
||T1||/||T2|| : 6.2671
|
||
|
||
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 | | -0.985890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | -0.032049 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.085407 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.063353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.2126239398 5.7857917193
|
||
2 1.3287879761 36.1581601521
|
||
3 1.6373603387 44.5548412675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.858341100315130
|
||
@@ 2 2 -197.742177064026947
|
||
@@ 2 3 -197.433604701423207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.6641 %
|
||
|
||
||T1||/||T2|| : 10.5929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.988762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.020471 |
|
||
| 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.019178 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.026270 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.020411 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.046790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4856 % / 0.9976 %
|
||
|
||
||T1||/||T2|| : 8.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.969276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044006 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.042187 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.038900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2398 % / 0.6051 %
|
||
|
||
||T1||/||T2|| : 10.8331
|
||
|
||
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 | | 0.967308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022593 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019442 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.035398 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199153
|
||
|
||
|
||
Printed all double excitations greater than 0.018384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.816
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2700078173 7.3472864553
|
||
2 1.3576475063 36.9434679144
|
||
3 1.6618644151 45.2216311034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.800957222893857
|
||
@@ 3 2 -197.713317533903762
|
||
@@ 3 3 -197.409100625087916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9348 %
|
||
|
||
Double Excitation Contribution : 3.0652 %
|
||
|
||
||T1||/||T2|| : 5.6236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.978915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038247 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041568 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.108995 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036275 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.043109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196911
|
||
|
||
Printed all double excitations greater than 0.035015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3816 %
|
||
|
||
Double Excitation Contribution : 4.6184 %
|
||
|
||
||T1||/||T2|| : 4.5445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.966864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047516 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.043164 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090778 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.086491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195327
|
||
|
||
Printed all double excitations greater than 0.042981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5172 %
|
||
|
||
Double Excitation Contribution : 2.4828 %
|
||
|
||
||T1||/||T2|| : 6.2671
|
||
|
||
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 | | -0.985890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.085407 |
|
||
| 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | -0.032049 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.063353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197502
|
||
|
||
Printed all double excitations greater than 0.031514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2126239398 5.7857917193
|
||
2 1.3287879761 36.1581601521
|
||
3 1.6373603387 44.5548412675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.858341100315130
|
||
@@ 3 2 -197.742177064026947
|
||
@@ 3 3 -197.433604701423207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2192 % / 0.6641 %
|
||
|
||
||T1||/||T2|| : 10.5929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.988762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.020471 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.019178 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020411 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.046790 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.026270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4856 % / 0.9976 %
|
||
|
||
||T1||/||T2|| : 8.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.969276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044006 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.042187 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.038900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
|
||
Printed all double excitations greater than 0.024357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.5548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2398 % / 0.6051 %
|
||
|
||
||T1||/||T2|| : 10.8331
|
||
|
||
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 | | 0.967308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022593 |
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019442 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.035398 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.199153
|
||
|
||
|
||
Printed all double excitations greater than 0.018384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.5421590093 41.9642813136
|
||
2 1.5566793969 42.3594011605
|
||
3 1.5970759635 43.4586476560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.528806030906111
|
||
@@ 4 2 -197.514285643270625
|
||
@@ 4 3 -197.473889076634691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0293 %
|
||
|
||
Double Excitation Contribution : 0.9707 %
|
||
|
||
||T1||/||T2|| : 10.1003
|
||
|
||
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 | | -0.394609 |
|
||
| 3 2 | 1 1 | 3 | | 0.394609 |
|
||
| 6 7 | 1 1 | 10 | | -0.582598 |
|
||
| 7 6 | 1 1 | 8 | | 0.582598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.031294 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.031294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.199027
|
||
|
||
Printed all double excitations greater than 0.019705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4202 %
|
||
|
||
Double Excitation Contribution : 2.5798 %
|
||
|
||
||T1||/||T2|| : 6.1451
|
||
|
||
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 | | 0.319331 |
|
||
| 3 2 | 1 1 | 3 | | 0.319331 |
|
||
| 6 7 | 1 1 | 10 | | 0.620571 |
|
||
| 7 6 | 1 1 | 8 | | 0.620571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.108835 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.041536 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.041536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.197403
|
||
|
||
Printed all double excitations greater than 0.032124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.4586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3844 %
|
||
|
||
Double Excitation Contribution : 7.6156 %
|
||
|
||
||T1||/||T2|| : 3.4830
|
||
|
||
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 | | -0.615493 |
|
||
| 3 2 | 1 1 | 3 | | -0.615493 |
|
||
| 6 7 | 1 1 | 10 | | 0.288208 |
|
||
| 7 6 | 1 1 | 8 | | 0.288208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.067538 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.081164 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.081164 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115544 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.115544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.192234
|
||
|
||
Printed all double excitations greater than 0.055193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4820086345 40.3275063550
|
||
2 1.5416896292 41.9515088333
|
||
3 1.5940423621 43.3760991627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.588956405691164
|
||
@@ 4 2 -197.529275410937402
|
||
@@ 4 3 -197.476922678036829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.3275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0579 % / 0.1793 %
|
||
|
||
||T1||/||T2|| : 20.5051
|
||
|
||
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 | | 0.457259 |
|
||
| 3 2 | 1 1 | 3 | | 0.457259 |
|
||
| 6 7 | 1 1 | 10 | | 0.538141 |
|
||
| 7 6 | 1 1 | 8 | | 0.538141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010477 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9988
|
||
|
||
|
||
Printed all single excitations greater than 0.199763
|
||
|
||
|
||
Printed all double excitations greater than 0.009742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0970 % / 0.4908 %
|
||
|
||
||T1||/||T2|| : 13.0055
|
||
|
||
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 | | -0.390715 |
|
||
| 3 2 | 1 1 | 3 | | 0.390715 |
|
||
| 6 7 | 1 1 | 10 | | -0.586847 |
|
||
| 7 6 | 1 1 | 8 | | 0.586847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.047217 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.016017 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.016017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.015333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3869 % / 1.9883 %
|
||
|
||
||T1||/||T2|| : 5.3505
|
||
|
||
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 | | -0.532650 |
|
||
| 3 2 | 1 1 | 3 | | -0.532650 |
|
||
| 6 7 | 1 1 | 10 | | 0.446464 |
|
||
| 7 6 | 1 1 | 8 | | 0.446464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.055932 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.055932 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.043227 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.045844 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.043227 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.045844 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.059915 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.059915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.196596
|
||
|
||
|
||
Printed all double excitations greater than 0.036743
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.714
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7035591058 19.1448171436
|
||
2 1.3910508079 37.8524179889
|
||
3 1.4111428963 38.3991515274
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.367405934314235
|
||
@@ 5 2 -197.679914232275223
|
||
@@ 5 3 -197.659822143820975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2688 %
|
||
|
||
Double Excitation Contribution : 2.7312 %
|
||
|
||
||T1||/||T2|| : 5.9678
|
||
|
||
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 | | 0.956595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.100353 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.035167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.197250
|
||
|
||
Printed all double excitations greater than 0.033052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7907 %
|
||
|
||
Double Excitation Contribution : 3.2093 %
|
||
|
||
||T1||/||T2|| : 5.4918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693484 |
|
||
| 3 7 | 1 1 | 24 | | -0.693484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.069975 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.069975 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.049906 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.049906 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045926 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.045926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.196765
|
||
|
||
Printed all double excitations greater than 0.035829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0109 %
|
||
|
||
Double Excitation Contribution : 7.9891 %
|
||
|
||
||T1||/||T2|| : 3.3937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.372309 |
|
||
| 3 7 | 1 1 | 24 | | -0.372309 |
|
||
| 5 1 | 1 1 | 1 | | 0.787790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.164255 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.103448 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.103448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.191845
|
||
|
||
Printed all double excitations greater than 0.056530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4183686916 11.3843912074
|
||
2 1.2673184884 34.4854903030
|
||
3 1.3433300030 36.5538688334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.652596348600838
|
||
@@ 5 2 -197.803646551803695
|
||
@@ 5 3 -197.727635037122099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.3030 %
|
||
|
||
||T1||/||T2|| : 15.4867
|
||
|
||
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 | | 0.988939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.013952 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013545 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.4744 %
|
||
|
||
||T1||/||T2|| : 11.6801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.600625 |
|
||
| 3 7 | 1 1 | 24 | | -0.600625 |
|
||
| 5 1 | 1 1 | 1 | | -0.420323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.025881 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.025881 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.017119 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.021498 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.021498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.199271
|
||
|
||
|
||
Printed all double excitations greater than 0.017061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3981 % / 0.6308 %
|
||
|
||
||T1||/||T2|| : 9.8077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.693526 |
|
||
| 3 7 | 1 1 | 24 | | 0.693526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.031691 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.031691 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | 0.020934 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.020934 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.029674 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.029674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.146
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4643020087 12.6343003493
|
||
2 1.5197382116 41.3541803732
|
||
3 1.5783769269 42.9498209856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.606663031419714
|
||
@@ 6 2 -197.551226828602495
|
||
@@ 6 3 -197.492588113274991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6693 %
|
||
|
||
Double Excitation Contribution : 4.3307 %
|
||
|
||
||T1||/||T2|| : 4.7001
|
||
|
||
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 | 5 | | 0.972872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048088 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.143700 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.042593 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056845 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.049044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5135 %
|
||
|
||
Double Excitation Contribution : 2.4865 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.759485 |
|
||
| 5 2 | 2 1 | 6 | | -0.608725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.075676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
Printed all double excitations greater than 0.031537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9728 %
|
||
|
||
Double Excitation Contribution : 9.0272 %
|
||
|
||
||T1||/||T2|| : 3.1745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.595002 |
|
||
| 5 2 | 2 1 | 6 | | -0.740228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.175655 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.138808 |
|
||
| 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.063383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.190759
|
||
|
||
Printed all double excitations greater than 0.060091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4199455626 11.4273000518
|
||
2 1.4636997453 39.8292961385
|
||
3 1.5747488128 42.8510949798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.651019477537375
|
||
@@ 6 2 -197.607265294816784
|
||
@@ 6 3 -197.496216227339119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 0.8451 %
|
||
|
||
||T1||/||T2|| : 9.6150
|
||
|
||
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 | 5 | | 0.988049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.058645 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028139 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024042 |
|
||
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.4814 %
|
||
|
||
||T1||/||T2|| : 12.4160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.797691 |
|
||
| 5 2 | 2 1 | 6 | | -0.575845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.023221 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.018164 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.016056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2764 % / 2.1864 %
|
||
|
||
||T1||/||T2|| : 5.2800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.562018 |
|
||
| 1 6 | 2 1 | 15 | | 0.215424 |
|
||
| 5 2 | 2 1 | 6 | | 0.771627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.076628 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.083088 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | 0.068340 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.051441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196507
|
||
|
||
|
||
Printed all double excitations greater than 0.037217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4643020087 12.6343003493
|
||
2 1.5197382116 41.3541803732
|
||
3 1.5783769269 42.9498209856
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.606663031419714
|
||
@@ 7 2 -197.551226828602495
|
||
@@ 7 3 -197.492588113274991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6693 %
|
||
|
||
Double Excitation Contribution : 4.3307 %
|
||
|
||
||T1||/||T2|| : 4.7001
|
||
|
||
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 | 6 | | 0.972872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048088 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.143700 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.042593 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056845 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.049044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.195621
|
||
|
||
Printed all double excitations greater than 0.041621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5135 %
|
||
|
||
Double Excitation Contribution : 2.4865 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.759485 |
|
||
| 5 3 | 2 1 | 7 | | -0.608725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.075676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
Printed all double excitations greater than 0.031537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9728 %
|
||
|
||
Double Excitation Contribution : 9.0272 %
|
||
|
||
||T1||/||T2|| : 3.1745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.595002 |
|
||
| 5 3 | 2 1 | 7 | | -0.740228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.138808 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.175655 |
|
||
| 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.063383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.190759
|
||
|
||
Printed all double excitations greater than 0.060091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4199455626 11.4273000518
|
||
2 1.4636997453 39.8292961385
|
||
3 1.5747488128 42.8510949798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.651019477537375
|
||
@@ 7 2 -197.607265294816784
|
||
@@ 7 3 -197.496216227339119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 0.8451 %
|
||
|
||
||T1||/||T2|| : 9.6150
|
||
|
||
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 | 6 | | 0.988049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.058645 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028139 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022257 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.4814 %
|
||
|
||
||T1||/||T2|| : 12.4160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.797691 |
|
||
| 5 3 | 2 1 | 7 | | -0.575845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.023221 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.018164 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.016056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2764 % / 2.1864 %
|
||
|
||
||T1||/||T2|| : 5.2800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.562018 |
|
||
| 1 7 | 2 1 | 16 | | 0.215424 |
|
||
| 5 3 | 2 1 | 7 | | 0.771627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.068340 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.076628 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.083088 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.051441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196507
|
||
|
||
|
||
Printed all double excitations greater than 0.037217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.755
|
||
Start vector guessed from diagonal
|
||
... selected element no.376
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3835114610 37.6472619243
|
||
2 1.3910520391 37.8524514911
|
||
3 1.7570252207 47.8110883464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.687453579153839
|
||
@@ 8 2 -197.679913001093837
|
||
@@ 8 3 -197.313939819484375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9911 %
|
||
|
||
Double Excitation Contribution : 3.0089 %
|
||
|
||
||T1||/||T2|| : 5.6775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.692979 |
|
||
| 3 6 | 1 1 | 8 | | 0.693068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.048177 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068595 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068583 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.048184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
Printed all double excitations greater than 0.034693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7909 %
|
||
|
||
Double Excitation Contribution : 3.2091 %
|
||
|
||
||T1||/||T2|| : 5.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.693542 |
|
||
| 3 6 | 1 1 | 8 | | 0.693428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.049907 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.069965 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.069970 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196765
|
||
|
||
Printed all double excitations greater than 0.035828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0254 %
|
||
|
||
Double Excitation Contribution : 5.9746 %
|
||
|
||
||T1||/||T2|| : 3.9671
|
||
|
||
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 | 5 | | -0.685279 |
|
||
| 7 2 | 1 1 | 3 | | 0.684899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.098564 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.071000 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.071041 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.098508 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057507 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.193933
|
||
|
||
Printed all double excitations greater than 0.048886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3433254076 36.5537437866
|
||
2 1.3839402907 37.6589309737
|
||
3 1.7338320281 47.1799694718
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.727639632509067
|
||
@@ 8 2 -197.687024749465763
|
||
@@ 8 3 -197.337133012072087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3982 % / 0.6309 %
|
||
|
||
||T1||/||T2|| : 9.8067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.693521 |
|
||
| 3 6 | 1 1 | 8 | | 0.693531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.020936 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031698 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031699 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.020936 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029679 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4919 % / 0.7830 %
|
||
|
||
||T1||/||T2|| : 8.8000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699216 |
|
||
| 3 6 | 1 1 | 8 | | 0.699205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.023141 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.024323 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034620 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.034620 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.023141 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.024323 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.032468 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.032467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198721
|
||
|
||
|
||
Printed all double excitations greater than 0.022582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.1800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3621 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0101 % / 1.6278 %
|
||
|
||
||T1||/||T2|| : 6.0752
|
||
|
||
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 | 5 | | 0.693115 |
|
||
| 7 2 | 1 1 | 3 | | 0.693159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.047363 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.051599 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.038764 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.038766 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.047367 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.051603 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.037210 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.037211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197344
|
||
|
||
|
||
Printed all double excitations greater than 0.032483
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0709650401589101
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0683174299130087
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0746916649052025
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0752392870476513
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0753530193685776
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0753524362559119
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0753328411823304
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0753337063175366
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0753332005011202
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0753332109820803
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0753331874914807
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0753331914081627
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.075333191408
|
||
Final 2-norm of the CC vector function: 2.96685669D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
|
||
Total RSTAR energy: -199.0709650402
|
||
|
||
Total CCSD energy: -199.0753331914
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6634263830 18.0527502018
|
||
2 0.6731425616 18.3171408707
|
||
3 1.0335904773 28.1254275937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.411906808446844
|
||
@@ 1 2 -198.402190629846785
|
||
@@ 1 3 -198.041742714102668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1528 %
|
||
|
||
Double Excitation Contribution : 99.8472 %
|
||
|
||
||T1||/||T2|| : 0.0391
|
||
|
||
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 | | 0.007853 |
|
||
| 3 3 | 1 1 | 13 | | -0.007853 |
|
||
| 6 6 | 1 1 | 21 | | -0.024676 |
|
||
| 6 6 | 2 1 | 22 | | -0.009083 |
|
||
| 7 7 | 1 1 | 23 | | 0.024676 |
|
||
| 7 7 | 2 1 | 24 | | 0.009083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.636754 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.636754 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.274753 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.274753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.007819
|
||
|
||
Printed all double excitations greater than 0.199847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2957 %
|
||
|
||
Double Excitation Contribution : 98.7043 %
|
||
|
||
||T1||/||T2|| : 0.1146
|
||
|
||
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 | | -0.105868 |
|
||
| 6 6 | 1 1 | 21 | | 0.024927 |
|
||
| 7 7 | 1 1 | 23 | | 0.024927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.625954 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.625954 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.286155 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.286155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.022766
|
||
|
||
Printed all double excitations greater than 0.198700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.9004 %
|
||
|
||
Double Excitation Contribution : 19.0996 %
|
||
|
||
||T1||/||T2|| : 2.0581
|
||
|
||
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 | | 0.892644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.100771 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.340333 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.129919 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.129919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.179889
|
||
|
||
Printed all double excitations greater than 0.087406
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9823583464 26.7313303945
|
||
2 1.3899514989 37.8225042701
|
||
3 1.4737364124 40.1024077434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.092974845055238
|
||
@@ 1 2 -197.685381692495753
|
||
@@ 1 3 -197.601596778958964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 1.1152 %
|
||
|
||
||T1||/||T2|| : 8.7784
|
||
|
||
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 | | 0.982337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.052028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0781 % / 0.2796 %
|
||
|
||
||T1||/||T2|| : 16.6894
|
||
|
||
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 | | -0.475754 |
|
||
| 3 3 | 1 1 | 13 | | -0.475754 |
|
||
| 6 6 | 1 1 | 21 | | -0.500094 |
|
||
| 7 7 | 1 1 | 23 | | -0.500094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.015441 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199642
|
||
|
||
|
||
Printed all double excitations greater than 0.011962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0517 % / 0.3643 %
|
||
|
||
||T1||/||T2|| : 15.4727
|
||
|
||
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 | | 0.472171 |
|
||
| 3 3 | 1 1 | 13 | | -0.472171 |
|
||
| 6 6 | 1 1 | 21 | | 0.524257 |
|
||
| 7 7 | 1 1 | 23 | | -0.524257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.016595 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.016595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2668593234 7.2616115779
|
||
2 1.1865721396 32.2882703847
|
||
3 1.3551400865 36.8752375525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.808473868050015
|
||
@@ 2 2 -197.888761051765385
|
||
@@ 2 3 -197.720193104891422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4903 %
|
||
|
||
Double Excitation Contribution : 4.5097 %
|
||
|
||
||T1||/||T2|| : 4.6016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.971463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050468 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.155830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0511 %
|
||
|
||
Double Excitation Contribution : 95.9489 %
|
||
|
||
||T1||/||T2|| : 0.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.063756 |
|
||
| 5 6 | 1 1 | 13 | | 0.133908 |
|
||
| 5 6 | 2 1 | 14 | | 0.121824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.308392 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.911311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.040255
|
||
|
||
Printed all double excitations greater than 0.195907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2791 %
|
||
|
||
Double Excitation Contribution : 7.7209 %
|
||
|
||
||T1||/||T2|| : 3.4571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.947393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059052 |
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.058085 |
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.099375 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.064589 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087962 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.090120 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.106235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.192124
|
||
|
||
Printed all double excitations greater than 0.055573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2097442086 5.7074302453
|
||
2 1.1426803595 31.0939142909
|
||
3 1.3236191001 36.0175078801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.865588982835845
|
||
@@ 2 2 -197.932652831933012
|
||
@@ 2 3 -197.751714091323151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.9242 %
|
||
|
||
||T1||/||T2|| : 9.5715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.987430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029945 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.061708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6489 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6290 % / 88.7221 %
|
||
|
||
||T1||/||T2|| : 0.3268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.133614 |
|
||
| 5 6 | 1 1 | 13 | | -0.173811 |
|
||
| 5 6 | 2 1 | 14 | | -0.188595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.257377 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.887074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.062125
|
||
|
||
|
||
Printed all double excitations greater than 0.190106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3677 % / 1.7639 %
|
||
|
||
||T1||/||T2|| : 6.7759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.960494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.035946 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.033608 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | -0.032436 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.038789 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035806 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039331 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.043008 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.048085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197857
|
||
|
||
|
||
Printed all double excitations greater than 0.029200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2668593234 7.2616115779
|
||
2 1.1865721396 32.2882703847
|
||
3 1.3551400865 36.8752375525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.808473868050015
|
||
@@ 3 2 -197.888761051765385
|
||
@@ 3 3 -197.720193104891422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4903 %
|
||
|
||
Double Excitation Contribution : 4.5097 %
|
||
|
||
||T1||/||T2|| : 4.6016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.971463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050468 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.155830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.042472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0511 %
|
||
|
||
Double Excitation Contribution : 95.9489 %
|
||
|
||
||T1||/||T2|| : 0.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.063756 |
|
||
| 5 7 | 1 1 | 14 | | 0.133908 |
|
||
| 5 7 | 2 1 | 15 | | 0.121824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.308392 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.911311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.040255
|
||
|
||
Printed all double excitations greater than 0.195907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2791 %
|
||
|
||
Double Excitation Contribution : 7.7209 %
|
||
|
||
||T1||/||T2|| : 3.4571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.947393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.064589 |
|
||
| 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.059052 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.099375 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.058085 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.090120 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087962 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.106235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.192124
|
||
|
||
Printed all double excitations greater than 0.055573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2097442086 5.7074302453
|
||
2 1.1426803595 31.0939142909
|
||
3 1.3236191001 36.0175078801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.865588982835845
|
||
@@ 3 2 -197.932652831933041
|
||
@@ 3 3 -197.751714091323151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.9242 %
|
||
|
||
||T1||/||T2|| : 9.5715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.987430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.061708 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6489 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6290 % / 88.7221 %
|
||
|
||
||T1||/||T2|| : 0.3268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.133614 |
|
||
| 5 7 | 1 1 | 14 | | -0.173811 |
|
||
| 5 7 | 2 1 | 15 | | -0.188595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.257377 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.887074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.062125
|
||
|
||
|
||
Printed all double excitations greater than 0.190106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3677 % / 1.7639 %
|
||
|
||
||T1||/||T2|| : 6.7759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.960494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | -0.032436 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.038789 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.033608 |
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.035946 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039331 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.043008 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035806 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.048085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.197857
|
||
|
||
|
||
Printed all double excitations greater than 0.029200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6634256797 18.0527310653
|
||
2 1.2675927962 34.4929545980
|
||
3 1.5353526960 41.7790721088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.411907511700747
|
||
@@ 4 2 -197.807740395252949
|
||
@@ 4 3 -197.539980495402915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0778 %
|
||
|
||
Double Excitation Contribution : 99.9222 %
|
||
|
||
||T1||/||T2|| : 0.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.005600 |
|
||
| 3 2 | 1 1 | 3 | | 0.005600 |
|
||
| 6 7 | 1 1 | 10 | | -0.017608 |
|
||
| 6 7 | 2 1 | 11 | | -0.006484 |
|
||
| 7 6 | 1 1 | 8 | | -0.017608 |
|
||
| 7 6 | 2 1 | 9 | | -0.006484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.908797 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.392138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005579
|
||
|
||
Printed all double excitations greater than 0.199922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7856 %
|
||
|
||
Double Excitation Contribution : 99.2144 %
|
||
|
||
||T1||/||T2|| : 0.0890
|
||
|
||
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 | | -0.052261 |
|
||
| 3 2 | 1 1 | 3 | | -0.052261 |
|
||
| 6 7 | 1 1 | 10 | | -0.033327 |
|
||
| 7 6 | 1 1 | 8 | | -0.033327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.376520 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.896987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.017727
|
||
|
||
Printed all double excitations greater than 0.199213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6906 %
|
||
|
||
Double Excitation Contribution : 1.3094 %
|
||
|
||
||T1||/||T2|| : 8.6816
|
||
|
||
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 | | -0.438566 |
|
||
| 3 2 | 1 1 | 3 | | 0.438566 |
|
||
| 6 7 | 1 1 | 10 | | -0.548729 |
|
||
| 7 6 | 1 1 | 8 | | 0.548729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.026499 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.026499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
Printed all double excitations greater than 0.022886
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6439864846 17.5237636597
|
||
2 1.1926939679 32.4548538048
|
||
3 1.4737367997 40.1024182814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.431346706761929
|
||
@@ 4 2 -197.882639223532124
|
||
@@ 4 3 -197.601596391692141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0638 % / 99.6259 %
|
||
|
||
||T1||/||T2|| : 0.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.035937 |
|
||
| 6 7 | 2 1 | 11 | | 0.013320 |
|
||
| 7 6 | 1 1 | 8 | | -0.035937 |
|
||
| 7 6 | 2 1 | 9 | | -0.013320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.927294 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.340228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.011142
|
||
|
||
|
||
Printed all double excitations greater than 0.199689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 97.6783 %
|
||
|
||
||T1||/||T2|| : 0.1513
|
||
|
||
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 | | 0.089943 |
|
||
| 3 2 | 1 1 | 3 | | -0.089943 |
|
||
| 6 7 | 1 1 | 10 | | 0.052686 |
|
||
| 7 6 | 1 1 | 8 | | -0.052686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.322455 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.910439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.029926
|
||
|
||
|
||
Printed all double excitations greater than 0.197748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0517 % / 0.3642 %
|
||
|
||
||T1||/||T2|| : 15.4736
|
||
|
||
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 | | 0.472159 |
|
||
| 3 2 | 1 1 | 3 | | 0.472159 |
|
||
| 6 7 | 1 1 | 10 | | 0.524268 |
|
||
| 7 6 | 1 1 | 8 | | 0.524268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.016606 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.016606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7004170031 19.0593161786
|
||
2 1.1808982469 32.1338759103
|
||
3 1.1908996624 32.4060282697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.374916188307651
|
||
@@ 5 2 -197.894434944470277
|
||
@@ 5 3 -197.884433528985909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8177 %
|
||
|
||
Double Excitation Contribution : 4.1823 %
|
||
|
||
||T1||/||T2|| : 4.7865
|
||
|
||
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 | | 0.947756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.045239 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.137915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.195773
|
||
|
||
Printed all double excitations greater than 0.040901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0498 %
|
||
|
||
Double Excitation Contribution : 98.9502 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.066651 |
|
||
| 3 7 | 1 1 | 24 | | 0.066651 |
|
||
| 6 2 | 1 1 | 13 | | -0.026967 |
|
||
| 7 3 | 1 1 | 15 | | 0.026967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.685593 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.685593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.020492
|
||
|
||
Printed all double excitations greater than 0.198947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8583 %
|
||
|
||
Double Excitation Contribution : 85.1417 %
|
||
|
||
||T1||/||T2|| : 0.4177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.083912 |
|
||
| 3 7 | 1 1 | 24 | | 0.083912 |
|
||
| 5 1 | 1 1 | 1 | | -0.361795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.623305 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.623305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.077093
|
||
|
||
Printed all double excitations greater than 0.184544
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4106043988 11.1731140543
|
||
2 0.7440067222 20.2454527722
|
||
3 0.7469143020 20.3245720426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.664728792598595
|
||
@@ 5 2 -198.331326469222716
|
||
@@ 5 3 -198.328418889446908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1012 % / 0.3889 %
|
||
|
||
||T1||/||T2|| : 14.2490
|
||
|
||
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 | | 0.988175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016204 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.014002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 99.5613 %
|
||
|
||
||T1||/||T2|| : 0.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.034986 |
|
||
| 3 7 | 1 1 | 24 | | -0.034986 |
|
||
| 6 2 | 1 1 | 13 | | -0.021008 |
|
||
| 7 3 | 1 1 | 15 | | 0.021008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699965 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.012255
|
||
|
||
|
||
Printed all double excitations greater than 0.199624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0621 % / 99.2498 %
|
||
|
||
||T1||/||T2|| : 0.0832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.037170 |
|
||
| 3 7 | 1 1 | 24 | | 0.037170 |
|
||
| 5 1 | 1 1 | 1 | | 0.039649 |
|
||
| 5 1 | 1 2 | 7 | | 0.036183 |
|
||
| 6 2 | 1 1 | 13 | | -0.019650 |
|
||
| 7 3 | 1 1 | 15 | | -0.019650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698729 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.016591
|
||
|
||
|
||
Printed all double excitations greater than 0.199311
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4464185227 12.1476659394
|
||
2 1.0299477577 28.0263041518
|
||
3 1.5112214508 41.1224275235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.628914668717954
|
||
@@ 6 2 -198.045385433676984
|
||
@@ 6 3 -197.564111740627055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4389 %
|
||
|
||
Double Excitation Contribution : 9.5611 %
|
||
|
||
||T1||/||T2|| : 3.0756
|
||
|
||
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 | 5 | | 0.945730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.072886 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.262007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190199
|
||
|
||
Printed all double excitations greater than 0.061842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1844 %
|
||
|
||
Double Excitation Contribution : 91.8156 %
|
||
|
||
||T1||/||T2|| : 0.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.072683 |
|
||
| 5 2 | 1 1 | 5 | | 0.265527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.923587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.057217
|
||
|
||
Printed all double excitations greater than 0.191641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0070 %
|
||
|
||
Double Excitation Contribution : 4.9930 %
|
||
|
||
||T1||/||T2|| : 4.3621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.774834 |
|
||
| 5 2 | 2 1 | 6 | | -0.561182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.067789 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.051865 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.099683 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055367 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | -0.051752 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.052623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.194943
|
||
|
||
Printed all double excitations greater than 0.044690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4122665856 11.2183444577
|
||
2 0.9577182685 26.0608397692
|
||
3 1.4521452876 39.5148833496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.663066605808183
|
||
@@ 6 2 -198.117614922903499
|
||
@@ 6 3 -197.623187903807150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 1.5933 %
|
||
|
||
||T1||/||T2|| : 7.5349
|
||
|
||
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 | 5 | | 0.984487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.100994 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
|
||
Printed all double excitations greater than 0.026312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6406 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3773 % / 81.9821 %
|
||
|
||
||T1||/||T2|| : 0.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.150820 |
|
||
| 5 2 | 1 1 | 5 | | 0.357460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.875311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.081586
|
||
|
||
|
||
Printed all double excitations greater than 0.182603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 1.0543 %
|
||
|
||
||T1||/||T2|| : 9.0991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.784055 |
|
||
| 5 2 | 2 1 | 6 | | -0.588550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.022212 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.050927 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022190 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.032083 |
|
||
| 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.022667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4464185227 12.1476659394
|
||
2 1.0299477577 28.0263041518
|
||
3 1.5112214508 41.1224275235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.628914668717954
|
||
@@ 7 2 -198.045385433676984
|
||
@@ 7 3 -197.564111740627055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4389 %
|
||
|
||
Double Excitation Contribution : 9.5611 %
|
||
|
||
||T1||/||T2|| : 3.0756
|
||
|
||
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 | 6 | | 0.945730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.072886 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.262007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.190199
|
||
|
||
Printed all double excitations greater than 0.061842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1844 %
|
||
|
||
Double Excitation Contribution : 91.8156 %
|
||
|
||
||T1||/||T2|| : 0.2986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.072683 |
|
||
| 5 3 | 1 1 | 6 | | 0.265527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.923587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.057217
|
||
|
||
Printed all double excitations greater than 0.191641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0070 %
|
||
|
||
Double Excitation Contribution : 4.9930 %
|
||
|
||
||T1||/||T2|| : 4.3621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.774834 |
|
||
| 5 3 | 2 1 | 7 | | -0.561182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.067789 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.051865 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.099683 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055367 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | -0.051752 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.052623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.194943
|
||
|
||
Printed all double excitations greater than 0.044690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4122665856 11.2183444577
|
||
2 0.9577182685 26.0608397692
|
||
3 1.4521452876 39.5148833496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.663066605808183
|
||
@@ 7 2 -198.117614922903499
|
||
@@ 7 3 -197.623187903807150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 1.5933 %
|
||
|
||
||T1||/||T2|| : 7.5349
|
||
|
||
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 | 6 | | 0.984487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.100994 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
|
||
Printed all double excitations greater than 0.026312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.6406 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3773 % / 81.9821 %
|
||
|
||
||T1||/||T2|| : 0.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.150820 |
|
||
| 5 3 | 1 1 | 6 | | 0.357460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.875311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.081586
|
||
|
||
|
||
Printed all double excitations greater than 0.182603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.5149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1391 % / 1.0543 %
|
||
|
||
||T1||/||T2|| : 9.0991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.784055 |
|
||
| 5 3 | 2 1 | 7 | | -0.588550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.022212 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.050927 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022190 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.032083 |
|
||
| 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.022667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
1 1.39153585D+00 3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
2 1.39153585D+00-3.53567310D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 1.39153585
|
||
2 1.39153585
|
||
3 1.39708870
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
1 0.03535673
|
||
2 -0.03535673
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7400962821 20.1390442840
|
||
2 1.1808982469 32.1338759096
|
||
3 1.3886710353 37.7876610838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.335236909328785
|
||
@@ 8 2 -197.894434944495998
|
||
@@ 8 3 -197.686662156072344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0927 %
|
||
|
||
Double Excitation Contribution : 99.9073 %
|
||
|
||
||T1||/||T2|| : 0.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.017271 |
|
||
| 3 6 | 1 1 | 8 | | 0.017271 |
|
||
| 6 3 | 1 1 | 5 | | 0.010673 |
|
||
| 7 2 | 1 1 | 3 | | -0.010673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.701174 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.701174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.006088
|
||
|
||
Printed all double excitations greater than 0.199907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0498 %
|
||
|
||
Double Excitation Contribution : 98.9502 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.066651 |
|
||
| 3 6 | 1 1 | 8 | | -0.066651 |
|
||
| 6 3 | 1 1 | 5 | | -0.026967 |
|
||
| 7 2 | 1 1 | 3 | | -0.026967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.685593 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.685593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.020492
|
||
|
||
Printed all double excitations greater than 0.198947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0901 %
|
||
|
||
Double Excitation Contribution : 2.9099 %
|
||
|
||
||T1||/||T2|| : 5.7762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.689881 |
|
||
| 3 6 | 1 1 | 8 | | 0.689881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.041463 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.067047 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.067047 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.041463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
Printed all double excitations greater than 0.034117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7440069204 20.2454581663
|
||
2 1.0920345377 29.7157713746
|
||
3 1.3458298069 36.6218919556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.331326270993998
|
||
@@ 8 2 -197.983298653754417
|
||
@@ 8 3 -197.729503384550043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 99.5613 %
|
||
|
||
||T1||/||T2|| : 0.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.034989 |
|
||
| 3 6 | 1 1 | 8 | | 0.034989 |
|
||
| 6 3 | 1 1 | 5 | | -0.021010 |
|
||
| 7 2 | 1 1 | 3 | | -0.021010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699964 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.012256
|
||
|
||
|
||
Printed all double excitations greater than 0.199624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0873 % / 97.4126 %
|
||
|
||
||T1||/||T2|| : 0.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.099866 |
|
||
| 3 6 | 1 1 | 8 | | -0.099866 |
|
||
| 6 3 | 1 1 | 5 | | 0.047130 |
|
||
| 7 2 | 1 1 | 3 | | -0.047130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.680335 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.680335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.031623
|
||
|
||
|
||
Printed all double excitations greater than 0.197484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 0.6478 %
|
||
|
||
||T1||/||T2|| : 10.4593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.689015 |
|
||
| 3 6 | 1 1 | 8 | | 0.689015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.031752 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.031752 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.025048 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.025048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019035
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0753331914081627
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0820119594797575
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0817258887827563
|
||
Iter. 3: Coupled cluster CC3 energy : -199.0820972728860738
|
||
Iter. 4: Coupled cluster CC3 energy : -199.0821262888538570
|
||
Iter. 5: Coupled cluster CC3 energy : -199.0821111918266979
|
||
Iter. 6: Coupled cluster CC3 energy : -199.0821129781836589
|
||
Iter. 7: Coupled cluster CC3 energy : -199.0821129897783237
|
||
Iter. 8: Coupled cluster CC3 energy : -199.0821130381382318
|
||
Iter. 9: Coupled cluster CC3 energy : -199.0821130101967356
|
||
Iter. 10: Coupled cluster CC3 energy : -199.0821129852942022
|
||
Iter. 11: Coupled cluster CC3 energy : -199.0821129879007287
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.082112987901
|
||
Final 2-norm of the CC vector function: 9.92903069D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
|
||
Total RSTAR energy: -199.0753331914
|
||
|
||
Total CC3 energy: -199.0821129879
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386044849 14.6561735753
|
||
2 0.5556634089 15.1203705097
|
||
3 0.9873535632 26.8672571601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.543508503018813
|
||
@@ 1 2 -198.526449579048375
|
||
@@ 1 3 -198.094759424671196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1139 %
|
||
|
||
Double Excitation Contribution : 99.8861 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.021053 |
|
||
| 6 6 | 2 1 | 22 | | -0.008963 |
|
||
| 7 7 | 1 1 | 23 | | 0.021053 |
|
||
| 7 7 | 2 1 | 24 | | 0.008963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654296 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654296 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.231516 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.231516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.006749
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8645 %
|
||
|
||
Double Excitation Contribution : 99.1355 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.085667 |
|
||
| 6 6 | 1 1 | 21 | | 0.021171 |
|
||
| 7 7 | 1 1 | 23 | | 0.021171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639475 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639475 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258026 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.018596
|
||
|
||
Printed all double excitations greater than 0.199134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.2724 %
|
||
|
||
Double Excitation Contribution : 35.7276 %
|
||
|
||
||T1||/||T2|| : 1.3413
|
||
|
||
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 | | 0.794436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437688 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.241503 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.241503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.160340
|
||
|
||
Printed all double excitations greater than 0.119545
|
||
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= 0.987354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539796 14.688606
|
||
2 0.556745 15.149804
|
||
3 0.988005 26.884996
|
||
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= 0.988005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539780 14.688164
|
||
2 0.556730 15.149403
|
||
3 0.988000 26.884851
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.094112879861171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1143 %
|
||
|
||
Double Excitation Contribution : 99.8857 %
|
||
|
||
||T1||/||T2|| : 0.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.021101 |
|
||
| 6 6 | 2 1 | 22 | | -0.008960 |
|
||
| 7 7 | 1 1 | 23 | | 0.021101 |
|
||
| 7 7 | 2 1 | 24 | | 0.008960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.654012 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.654012 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.232273 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.232273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.006762
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8659 %
|
||
|
||
Double Excitation Contribution : 99.1341 %
|
||
|
||
||T1||/||T2|| : 0.0935
|
||
|
||
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 | | -0.085728 |
|
||
| 6 6 | 1 1 | 21 | | 0.021204 |
|
||
| 7 7 | 1 1 | 23 | | 0.021204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639249 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639249 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258579 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.018611
|
||
|
||
Printed all double excitations greater than 0.199132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.5255 %
|
||
|
||
Double Excitation Contribution : 35.4745 %
|
||
|
||
||T1||/||T2|| : 1.3487
|
||
|
||
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 | | 0.796015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.437166 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.239476 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.239476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.160655
|
||
|
||
Printed all double excitations greater than 0.119121
|
||
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= 0.556730
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549773 14.960075
|
||
2 0.565862 15.397875
|
||
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= 0.565862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549577 14.954759
|
||
2 0.565683 15.393026
|
||
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= 0.565683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549581 14.954860
|
||
2 0.565687 15.393119
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.516426267847322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1171 %
|
||
|
||
Double Excitation Contribution : 99.8829 %
|
||
|
||
||T1||/||T2|| : 0.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.021382 |
|
||
| 6 6 | 2 1 | 22 | | -0.008945 |
|
||
| 7 7 | 1 1 | 23 | | 0.021382 |
|
||
| 7 7 | 2 1 | 24 | | 0.008945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651766 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651766 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238228 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.006845
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8785 %
|
||
|
||
Double Excitation Contribution : 99.1215 %
|
||
|
||
||T1||/||T2|| : 0.0941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.086298 |
|
||
| 6 6 | 1 1 | 21 | | 0.021478 |
|
||
| 7 7 | 1 1 | 23 | | 0.021478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.637456 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.637456 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.262886 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.262886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.018746
|
||
|
||
Printed all double excitations greater than 0.199120
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549923 14.964176
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549916 14.963984
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.532196691161715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1172 %
|
||
|
||
Double Excitation Contribution : 99.8828 %
|
||
|
||
||T1||/||T2|| : 0.0343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.021394 |
|
||
| 6 6 | 2 1 | 22 | | -0.008945 |
|
||
| 7 7 | 1 1 | 23 | | 0.021394 |
|
||
| 7 7 | 2 1 | 24 | | 0.008945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.651714 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.651714 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.238354 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.238354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.006848
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.473736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9813172870 26.7030017283
|
||
2 1.3867815802 37.7362463942
|
||
3 1.4696610338 39.9915110481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.100795700905422
|
||
@@ 1 2 -197.695331407698120
|
||
@@ 1 3 -197.612451954138947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 8.2498
|
||
|
||
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 | | 0.981385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 0.3465 %
|
||
|
||
||T1||/||T2|| : 15.2297
|
||
|
||
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 | | -0.478150 |
|
||
| 3 3 | 1 1 | 13 | | -0.478150 |
|
||
| 6 6 | 1 1 | 21 | | -0.497841 |
|
||
| 7 7 | 1 1 | 23 | | -0.497841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199570
|
||
|
||
|
||
Printed all double excitations greater than 0.013104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
|
||
|
||
||T1||/||T2|| : 14.2916
|
||
|
||
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 | | 0.476536 |
|
||
| 3 3 | 1 1 | 13 | | -0.476536 |
|
||
| 6 6 | 1 1 | 21 | | 0.519950 |
|
||
| 7 7 | 1 1 | 23 | | -0.519950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013960
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.469661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981317 26.703002
|
||
2 1.386785 37.736328
|
||
3 1.469665 39.991612
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.612448255823807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 1.2713 %
|
||
|
||
||T1||/||T2|| : 8.2498
|
||
|
||
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 | | 0.981385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 0.3465 %
|
||
|
||
||T1||/||T2|| : 15.2297
|
||
|
||
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 | | -0.478150 |
|
||
| 3 3 | 1 1 | 13 | | -0.478150 |
|
||
| 6 6 | 1 1 | 21 | | -0.497841 |
|
||
| 7 7 | 1 1 | 23 | | -0.497841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019197 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019197 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013190 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199570
|
||
|
||
|
||
Printed all double excitations greater than 0.013104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
|
||
|
||
||T1||/||T2|| : 14.2916
|
||
|
||
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 | | 0.476536 |
|
||
| 3 3 | 1 1 | 13 | | -0.476536 |
|
||
| 6 6 | 1 1 | 21 | | 0.519950 |
|
||
| 7 7 | 1 1 | 23 | | -0.519950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.021106 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013960
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.386785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981400 26.705262
|
||
2 1.386854 37.738220
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.695258879235922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1765 % / 1.2685 %
|
||
|
||
||T1||/||T2|| : 8.2586
|
||
|
||
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 | | 0.981401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0827 % / 0.3460 %
|
||
|
||
||T1||/||T2|| : 15.2405
|
||
|
||
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 | | -0.478150 |
|
||
| 3 3 | 1 1 | 13 | | -0.478150 |
|
||
| 6 6 | 1 1 | 21 | | -0.497838 |
|
||
| 7 7 | 1 1 | 23 | | -0.497838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.019170 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.019170 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.013178 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.013178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199571
|
||
|
||
|
||
Printed all double excitations greater than 0.013095
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981757 26.714954
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.981757 26.714954
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.100356465825058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1757 % / 1.2562 %
|
||
|
||
||T1||/||T2|| : 8.2969
|
||
|
||
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 | | 0.981475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.057400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.355140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2646921681 7.2026402848
|
||
2 1.0641698202 28.9575338434
|
||
3 1.3493150756 36.7167309433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.817420819753266
|
||
@@ 2 2 -198.017943167652163
|
||
@@ 2 3 -197.732797912268154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4854 %
|
||
|
||
Double Excitation Contribution : 5.5146 %
|
||
|
||
||T1||/||T2|| : 4.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.966165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194407
|
||
|
||
Printed all double excitations greater than 0.046966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0429 %
|
||
|
||
Double Excitation Contribution : 96.9571 %
|
||
|
||
||T1||/||T2|| : 0.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.055077 |
|
||
| 5 6 | 1 1 | 13 | | 0.151399 |
|
||
| 5 6 | 2 1 | 14 | | 0.047147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290703 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.034888
|
||
|
||
Printed all double excitations greater than 0.196934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4974 %
|
||
|
||
Double Excitation Contribution : 11.5026 %
|
||
|
||
||T1||/||T2|| : 2.7738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.926583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121774 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075617 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146756 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069907 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102886 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.188146
|
||
|
||
Printed all double excitations greater than 0.067831
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.349315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264698 7.202795
|
||
2 1.064325 28.961753
|
||
3 1.349329 36.717109
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.732784032541275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4867 %
|
||
|
||
Double Excitation Contribution : 5.5133 %
|
||
|
||
||T1||/||T2|| : 4.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.966173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052114 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.181140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194409
|
||
|
||
Printed all double excitations greater than 0.046961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0437 %
|
||
|
||
Double Excitation Contribution : 96.9563 %
|
||
|
||
||T1||/||T2|| : 0.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.055095 |
|
||
| 5 6 | 1 1 | 13 | | 0.151391 |
|
||
| 5 6 | 2 1 | 14 | | 0.047229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.290744 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.924199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.034893
|
||
|
||
Printed all double excitations greater than 0.196933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5004 %
|
||
|
||
Double Excitation Contribution : 11.4996 %
|
||
|
||
||T1||/||T2|| : 2.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.926603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.121762 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.075608 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.146712 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.069941 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.102864 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.122235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.188149
|
||
|
||
Printed all double excitations greater than 0.067822
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264987 7.210665
|
||
2 1.071424 29.154922
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264980 7.210486
|
||
2 1.071260 29.150454
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264981 7.210490
|
||
2 1.071263 29.150560
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.010849568439482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5524 %
|
||
|
||
Double Excitation Contribution : 5.4476 %
|
||
|
||
||T1||/||T2|| : 4.1661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.966524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052066 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.179599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194476
|
||
|
||
Printed all double excitations greater than 0.046680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0769 %
|
||
|
||
Double Excitation Contribution : 96.9231 %
|
||
|
||
||T1||/||T2|| : 0.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.055447 |
|
||
| 5 6 | 1 1 | 13 | | 0.151022 |
|
||
| 5 6 | 2 1 | 14 | | 0.050660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.293669 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.922934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.035082
|
||
|
||
Printed all double excitations greater than 0.196899
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265711 7.230362
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265710 7.230348
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.816402563847902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6988 %
|
||
|
||
Double Excitation Contribution : 5.3012 %
|
||
|
||
||T1||/||T2|| : 4.2265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.967308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051937 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.176116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.194627
|
||
|
||
Printed all double excitations greater than 0.046049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.323619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2089109595 5.6847563850
|
||
2 1.0200122238 27.7559445208
|
||
3 1.3077104815 35.5846123480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.873202028385862
|
||
@@ 2 2 -198.062100764096812
|
||
@@ 2 3 -197.774402506382472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.1095 %
|
||
|
||
||T1||/||T2|| : 8.8088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031696 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6049 % / 91.8269 %
|
||
|
||
||T1||/||T2|| : 0.2651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.114435 |
|
||
| 1 2 | 3 1 | 7 | | 0.058281 |
|
||
| 5 6 | 1 1 | 13 | | -0.202022 |
|
||
| 5 6 | 2 1 | 14 | | -0.060966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225025 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.051257
|
||
|
||
|
||
Printed all double excitations greater than 0.193320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4255 % / 18.7737 %
|
||
|
||
||T1||/||T2|| : 2.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.866485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.392967 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.095730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.179779
|
||
|
||
|
||
Printed all double excitations greater than 0.087634
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208919 5.684983
|
||
2 1.020439 27.767561
|
||
3 1.307965 35.591547
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208919 5.684982
|
||
2 1.020432 27.767379
|
||
3 1.307964 35.591509
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.774149058577422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.1088 %
|
||
|
||
||T1||/||T2|| : 8.8112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031693 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5746 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6055 % / 91.8199 %
|
||
|
||
||T1||/||T2|| : 0.2653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.114493 |
|
||
| 1 2 | 3 1 | 7 | | 0.058285 |
|
||
| 5 6 | 1 1 | 13 | | -0.201995 |
|
||
| 5 6 | 2 1 | 14 | | -0.061366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.225332 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.915705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.051282
|
||
|
||
|
||
Printed all double excitations greater than 0.193314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4248 % / 18.3509 %
|
||
|
||
||T1||/||T2|| : 2.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.868870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.387973 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.094778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.180249
|
||
|
||
|
||
Printed all double excitations greater than 0.086662
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209150 5.691270
|
||
2 1.027625 27.963097
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209146 5.691155
|
||
2 1.027457 27.958521
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209146 5.691155
|
||
2 1.027461 27.958625
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.054652409560958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 1.0960 %
|
||
|
||
||T1||/||T2|| : 8.8582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031567 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.071298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198738
|
||
|
||
|
||
Printed all double excitations greater than 0.022435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6888 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6107 % / 91.7004 %
|
||
|
||
||T1||/||T2|| : 0.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.115469 |
|
||
| 1 2 | 3 1 | 7 | | 0.058415 |
|
||
| 5 6 | 1 1 | 13 | | -0.201443 |
|
||
| 5 6 | 2 1 | 14 | | -0.068219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.230123 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.913628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.051726
|
||
|
||
|
||
Printed all double excitations greater than 0.193195
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209727 5.706954
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209727 5.706955
|
||
|
||
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 -198.872386252103524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 1.0677 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031288 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.069840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.355140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2646921681 7.2026402848
|
||
2 1.0641698202 28.9575338434
|
||
3 1.3493150756 36.7167309433
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.817420819753266
|
||
@@ 3 2 -198.017943167652163
|
||
@@ 3 3 -197.732797912268154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4854 %
|
||
|
||
Double Excitation Contribution : 5.5146 %
|
||
|
||
||T1||/||T2|| : 4.1393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.966165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194407
|
||
|
||
Printed all double excitations greater than 0.046966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0429 %
|
||
|
||
Double Excitation Contribution : 96.9571 %
|
||
|
||
||T1||/||T2|| : 0.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.055077 |
|
||
| 5 7 | 1 1 | 14 | | 0.151399 |
|
||
| 5 7 | 2 1 | 15 | | 0.047147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290703 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.034888
|
||
|
||
Printed all double excitations greater than 0.196934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4974 %
|
||
|
||
Double Excitation Contribution : 11.5026 %
|
||
|
||
||T1||/||T2|| : 2.7738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.926583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146756 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075617 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121774 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102886 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069907 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.188146
|
||
|
||
Printed all double excitations greater than 0.067831
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.349315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264698 7.202795
|
||
2 1.064325 28.961753
|
||
3 1.349329 36.717109
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.732784032541275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4867 %
|
||
|
||
Double Excitation Contribution : 5.5133 %
|
||
|
||
||T1||/||T2|| : 4.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.966173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052114 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.181140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194409
|
||
|
||
Printed all double excitations greater than 0.046961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0437 %
|
||
|
||
Double Excitation Contribution : 96.9563 %
|
||
|
||
||T1||/||T2|| : 0.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.055095 |
|
||
| 5 7 | 1 1 | 14 | | 0.151391 |
|
||
| 5 7 | 2 1 | 15 | | 0.047229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.290744 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.924199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.034893
|
||
|
||
Printed all double excitations greater than 0.196933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5004 %
|
||
|
||
Double Excitation Contribution : 11.4996 %
|
||
|
||
||T1||/||T2|| : 2.7742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.926603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.146712 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.075608 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.121762 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.102864 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.069941 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.122235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.188149
|
||
|
||
Printed all double excitations greater than 0.067822
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264987 7.210665
|
||
2 1.071424 29.154922
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264980 7.210486
|
||
2 1.071260 29.150454
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.071260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.264981 7.210490
|
||
2 1.071263 29.150560
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.010849568439482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5524 %
|
||
|
||
Double Excitation Contribution : 5.4476 %
|
||
|
||
||T1||/||T2|| : 4.1661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.966524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052066 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.179599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194476
|
||
|
||
Printed all double excitations greater than 0.046680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0769 %
|
||
|
||
Double Excitation Contribution : 96.9231 %
|
||
|
||
||T1||/||T2|| : 0.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.055447 |
|
||
| 5 7 | 1 1 | 14 | | 0.151022 |
|
||
| 5 7 | 2 1 | 15 | | 0.050660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.293669 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.922934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.035082
|
||
|
||
Printed all double excitations greater than 0.196899
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265711 7.230362
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265710 7.230348
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.816402563847902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6988 %
|
||
|
||
Double Excitation Contribution : 5.3012 %
|
||
|
||
||T1||/||T2|| : 4.2265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.967308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051937 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.176116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.194627
|
||
|
||
Printed all double excitations greater than 0.046049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.323619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2089109595 5.6847563850
|
||
2 1.0200122238 27.7559445208
|
||
3 1.3077104815 35.5846123480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.873202028385862
|
||
@@ 3 2 -198.062100764096840
|
||
@@ 3 3 -197.774402506382472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.1095 %
|
||
|
||
||T1||/||T2|| : 8.8088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071991 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5683 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6049 % / 91.8269 %
|
||
|
||
||T1||/||T2|| : 0.2651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.114435 |
|
||
| 1 3 | 3 1 | 8 | | 0.058281 |
|
||
| 5 7 | 1 1 | 14 | | -0.202022 |
|
||
| 5 7 | 2 1 | 15 | | -0.060966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225025 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.051257
|
||
|
||
|
||
Printed all double excitations greater than 0.193320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.8008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4255 % / 18.7737 %
|
||
|
||
||T1||/||T2|| : 2.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.866485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.392967 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.095730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.179779
|
||
|
||
|
||
Printed all double excitations greater than 0.087634
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208919 5.684983
|
||
2 1.020439 27.767561
|
||
3 1.307965 35.591547
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.307965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208919 5.684982
|
||
2 1.020432 27.767379
|
||
3 1.307964 35.591509
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.774149058577422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1629 % / 1.1088 %
|
||
|
||
||T1||/||T2|| : 8.8112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071951 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5746 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6055 % / 91.8199 %
|
||
|
||
||T1||/||T2|| : 0.2653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.114493 |
|
||
| 1 3 | 3 1 | 8 | | 0.058285 |
|
||
| 5 7 | 1 1 | 14 | | -0.201995 |
|
||
| 5 7 | 2 1 | 15 | | -0.061366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.225332 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.915705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.051282
|
||
|
||
|
||
Printed all double excitations greater than 0.193314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4248 % / 18.3509 %
|
||
|
||
||T1||/||T2|| : 2.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.868870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.387973 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.094778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.180249
|
||
|
||
|
||
Printed all double excitations greater than 0.086662
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.020432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209150 5.691270
|
||
2 1.027625 27.963097
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209146 5.691155
|
||
2 1.027457 27.958521
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209146 5.691155
|
||
2 1.027461 27.958625
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.054652409560958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1623 % / 1.0960 %
|
||
|
||
||T1||/||T2|| : 8.8582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.071298 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198738
|
||
|
||
|
||
Printed all double excitations greater than 0.022435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6888 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6107 % / 91.7004 %
|
||
|
||
||T1||/||T2|| : 0.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.115469 |
|
||
| 1 3 | 3 1 | 8 | | 0.058415 |
|
||
| 5 7 | 1 1 | 14 | | -0.201443 |
|
||
| 5 7 | 2 1 | 15 | | -0.068219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.230123 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.913628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.051726
|
||
|
||
|
||
Printed all double excitations greater than 0.193195
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209727 5.706954
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.209727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.209727 5.706955
|
||
|
||
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 -198.872386252103553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1613 % / 1.0677 %
|
||
|
||
||T1||/||T2|| : 8.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.069840 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.535353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237173989 14.2510753577
|
||
2 1.0538769755 28.6774512913
|
||
3 1.5315992551 41.6769357855
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.558395589043869
|
||
@@ 4 2 -198.028236012367728
|
||
@@ 4 3 -197.550513732826744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0557 %
|
||
|
||
Double Excitation Contribution : 99.9443 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.014697 |
|
||
| 6 7 | 2 1 | 11 | | -0.006409 |
|
||
| 7 6 | 1 1 | 8 | | -0.014697 |
|
||
| 7 6 | 2 1 | 9 | | -0.006409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938718 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.004721
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1843 %
|
||
|
||
Double Excitation Contribution : 99.8157 %
|
||
|
||
||T1||/||T2|| : 0.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.026737 |
|
||
| 3 2 | 1 1 | 3 | | -0.026737 |
|
||
| 6 7 | 1 1 | 10 | | -0.011673 |
|
||
| 7 6 | 1 1 | 8 | | -0.011673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.310944 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.008587
|
||
|
||
Printed all double excitations greater than 0.199816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6083 %
|
||
|
||
Double Excitation Contribution : 1.3917 %
|
||
|
||
||T1||/||T2|| : 8.4176
|
||
|
||
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 | | -0.446177 |
|
||
| 3 2 | 1 1 | 3 | | 0.446177 |
|
||
| 6 7 | 1 1 | 10 | | -0.542180 |
|
||
| 7 6 | 1 1 | 8 | | 0.542180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.198603
|
||
|
||
Printed all double excitations greater than 0.023594
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.531599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523845 14.254538
|
||
2 1.054110 28.683790
|
||
3 1.531603 41.677032
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.550510206043356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0557 %
|
||
|
||
Double Excitation Contribution : 99.9443 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.014697 |
|
||
| 6 7 | 2 1 | 11 | | -0.006409 |
|
||
| 7 6 | 1 1 | 8 | | -0.014697 |
|
||
| 7 6 | 2 1 | 9 | | -0.006409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.938672 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.315575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.004721
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1845 %
|
||
|
||
Double Excitation Contribution : 99.8155 %
|
||
|
||
||T1||/||T2|| : 0.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.026748 |
|
||
| 3 2 | 1 1 | 3 | | -0.026748 |
|
||
| 6 7 | 1 1 | 10 | | -0.011679 |
|
||
| 7 6 | 1 1 | 8 | | -0.011679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.311074 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.935784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.008590
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6083 %
|
||
|
||
Double Excitation Contribution : 1.3917 %
|
||
|
||
||T1||/||T2|| : 8.4176
|
||
|
||
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 | | -0.446177 |
|
||
| 3 2 | 1 1 | 3 | | 0.446177 |
|
||
| 6 7 | 1 1 | 10 | | -0.542180 |
|
||
| 7 6 | 1 1 | 8 | | 0.542180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.028623 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.028623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.198603
|
||
|
||
Printed all double excitations greater than 0.023594
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.054110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.538068 14.641579
|
||
2 1.079747 29.381398
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.079747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537390 14.623120
|
||
2 1.078544 29.348674
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.537422 14.623992
|
||
2 1.078601 29.350222
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.003512143437803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0578 %
|
||
|
||
Double Excitation Contribution : 99.9422 %
|
||
|
||
||T1||/||T2|| : 0.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.014996 |
|
||
| 6 7 | 2 1 | 11 | | -0.006393 |
|
||
| 7 6 | 1 1 | 8 | | -0.014996 |
|
||
| 7 6 | 2 1 | 9 | | -0.006393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.933860 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.329197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.004808
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2177 %
|
||
|
||
Double Excitation Contribution : 99.7823 %
|
||
|
||
||T1||/||T2|| : 0.0467
|
||
|
||
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 | | -0.028891 |
|
||
| 3 2 | 1 1 | 3 | | -0.028891 |
|
||
| 6 7 | 1 1 | 10 | | -0.013482 |
|
||
| 7 6 | 1 1 | 8 | | -0.013482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.323509 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.930182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.009332
|
||
|
||
Printed all double excitations greater than 0.199782
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.537422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550178 14.971102
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.550178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549910 14.963818
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549916 14.963971
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.532197148826157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0597 %
|
||
|
||
Double Excitation Contribution : 99.9403 %
|
||
|
||
||T1||/||T2|| : 0.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.015260 |
|
||
| 6 7 | 2 1 | 11 | | -0.006383 |
|
||
| 7 6 | 1 1 | 8 | | -0.015260 |
|
||
| 7 6 | 2 1 | 9 | | -0.006383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.929847 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.340105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.004885
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.473737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4961959340 13.5021782036
|
||
2 0.9857027069 26.8223350736
|
||
3 1.4696610835 39.9915124008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.585917053897504
|
||
@@ 4 2 -198.096410281025811
|
||
@@ 4 3 -197.612451904428525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0646 % / 99.7216 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.029224 |
|
||
| 6 7 | 2 1 | 11 | | 0.013070 |
|
||
| 7 6 | 1 1 | 8 | | -0.029224 |
|
||
| 7 6 | 2 1 | 9 | | -0.013070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959294 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.009247
|
||
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 99.3216 %
|
||
|
||
||T1||/||T2|| : 0.0776
|
||
|
||
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 | | 0.049231 |
|
||
| 2 3 | 2 1 | 6 | | 0.015815 |
|
||
| 3 2 | 1 1 | 3 | | -0.049231 |
|
||
| 3 2 | 2 1 | 4 | | -0.015815 |
|
||
| 6 7 | 1 1 | 10 | | 0.017414 |
|
||
| 7 6 | 1 1 | 8 | | -0.017414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.235860 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.015472
|
||
|
||
|
||
Printed all double excitations greater than 0.199401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
|
||
|
||
||T1||/||T2|| : 14.2917
|
||
|
||
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 | | 0.476537 |
|
||
| 3 2 | 1 1 | 3 | | 0.476537 |
|
||
| 6 7 | 1 1 | 10 | | 0.519948 |
|
||
| 7 6 | 1 1 | 8 | | 0.519948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013960
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.469661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496350 13.506381
|
||
2 0.985938 26.828747
|
||
3 1.469665 39.991613
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.612448205811631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0646 % / 99.7215 %
|
||
|
||
||T1||/||T2|| : 0.0463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.029230 |
|
||
| 6 7 | 2 1 | 11 | | 0.013073 |
|
||
| 7 6 | 1 1 | 8 | | -0.029230 |
|
||
| 7 6 | 2 1 | 9 | | -0.013073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.959246 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.240738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.009249
|
||
|
||
|
||
Printed all double excitations greater than 0.199786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 99.3211 %
|
||
|
||
||T1||/||T2|| : 0.0776
|
||
|
||
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 | | 0.049249 |
|
||
| 2 3 | 2 1 | 6 | | 0.015816 |
|
||
| 3 2 | 1 1 | 3 | | -0.049249 |
|
||
| 3 2 | 2 1 | 4 | | -0.015816 |
|
||
| 6 7 | 1 1 | 10 | | 0.017429 |
|
||
| 7 6 | 1 1 | 8 | | -0.017429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.236038 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.955481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.015478
|
||
|
||
|
||
Printed all double excitations greater than 0.199400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5128 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0570 % / 0.4302 %
|
||
|
||
||T1||/||T2|| : 14.2917
|
||
|
||
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 | | 0.476537 |
|
||
| 3 2 | 1 1 | 3 | | 0.476537 |
|
||
| 6 7 | 1 1 | 10 | | 0.519948 |
|
||
| 7 6 | 1 1 | 8 | | 0.519948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.021106 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.021106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013960
|
||
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= 0.985938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.512301 13.940417
|
||
2 1.010333 27.492564
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511593 13.921152
|
||
2 1.009255 27.463218
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511624 13.922007
|
||
2 1.009302 27.464514
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.072810636223153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0645 % / 99.7122 %
|
||
|
||
||T1||/||T2|| : 0.0473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.029961 |
|
||
| 6 7 | 2 1 | 11 | | 0.013049 |
|
||
| 7 6 | 1 1 | 8 | | -0.029961 |
|
||
| 7 6 | 2 1 | 9 | | -0.013049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.954440 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.258308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.009451
|
||
|
||
|
||
Printed all double excitations greater than 0.199777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 99.2215 %
|
||
|
||
||T1||/||T2|| : 0.0839
|
||
|
||
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 | | 0.052876 |
|
||
| 3 2 | 1 1 | 3 | | -0.052876 |
|
||
| 6 7 | 1 1 | 10 | | 0.020631 |
|
||
| 7 6 | 1 1 | 8 | | -0.020631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.252311 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.949681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.016716
|
||
|
||
|
||
Printed all double excitations greater than 0.199300
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524529 14.273156
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524230 14.265023
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524237 14.265211
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.557876101825030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0645 % / 99.7045 %
|
||
|
||
||T1||/||T2|| : 0.0481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.030545 |
|
||
| 6 7 | 2 1 | 11 | | 0.013039 |
|
||
| 7 6 | 1 1 | 8 | | -0.030545 |
|
||
| 7 6 | 2 1 | 9 | | -0.013039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.950665 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.271293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.009613
|
||
|
||
|
||
Printed all double excitations greater than 0.199769
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.190900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6881285268 18.7249297292
|
||
2 0.9669355505 26.3116547704
|
||
3 1.0138491018 27.5882374387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.393984461079611
|
||
@@ 5 2 -198.115177437419646
|
||
@@ 5 3 -198.068263886150049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3113 %
|
||
|
||
Double Excitation Contribution : 4.6887 %
|
||
|
||
||T1||/||T2|| : 4.5087
|
||
|
||
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 | | 0.948679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148326 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.047042 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.047042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2081 %
|
||
|
||
Double Excitation Contribution : 99.7919 %
|
||
|
||
||T1||/||T2|| : 0.0457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.026907 |
|
||
| 3 7 | 1 1 | 24 | | 0.026907 |
|
||
| 6 2 | 1 1 | 13 | | -0.015735 |
|
||
| 7 3 | 1 1 | 15 | | 0.015735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695750 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.009124
|
||
|
||
Printed all double excitations greater than 0.199792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3647 %
|
||
|
||
Double Excitation Contribution : 94.6353 %
|
||
|
||
||T1||/||T2|| : 0.2381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.218981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.666337 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.666337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.046324
|
||
|
||
Printed all double excitations greater than 0.194561
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.688953 18.747358
|
||
2 0.976752 26.578787
|
||
3 1.022419 27.821433
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.022419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.688916 18.746348
|
||
2 0.976300 26.566484
|
||
3 1.022025 27.810710
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.022025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.688917 18.746394
|
||
2 0.976321 26.567052
|
||
3 1.022043 27.811205
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.060069985263112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3299 %
|
||
|
||
Double Excitation Contribution : 4.6701 %
|
||
|
||
||T1||/||T2|| : 4.5181
|
||
|
||
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 | | 0.948610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148128 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046424 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.195274
|
||
|
||
Printed all double excitations greater than 0.043221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2223 %
|
||
|
||
Double Excitation Contribution : 99.7777 %
|
||
|
||
||T1||/||T2|| : 0.0472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.027982 |
|
||
| 3 7 | 1 1 | 24 | | 0.027982 |
|
||
| 6 2 | 1 1 | 13 | | -0.016101 |
|
||
| 7 3 | 1 1 | 15 | | 0.016101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695393 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.009431
|
||
|
||
Printed all double excitations greater than 0.199778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.5447 %
|
||
|
||
Double Excitation Contribution : 94.4553 %
|
||
|
||
||T1||/||T2|| : 0.2423
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.222827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665383 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.047094
|
||
|
||
Printed all double excitations greater than 0.194376
|
||
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= 0.976321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689118 18.751846
|
||
2 0.978707 26.631960
|
||
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= 0.978707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689108 18.751571
|
||
2 0.978584 26.628616
|
||
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= 0.978584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.689108 18.751586
|
||
2 0.978590 26.628789
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.103522965220321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3335 %
|
||
|
||
Double Excitation Contribution : 4.6665 %
|
||
|
||
||T1||/||T2|| : 4.5199
|
||
|
||
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 | | 0.948593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043238 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.148075 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.046329 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.046329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.195278
|
||
|
||
Printed all double excitations greater than 0.043204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2253 %
|
||
|
||
Double Excitation Contribution : 99.7747 %
|
||
|
||
||T1||/||T2|| : 0.0475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.028201 |
|
||
| 3 7 | 1 1 | 24 | | 0.028201 |
|
||
| 6 2 | 1 1 | 13 | | -0.016178 |
|
||
| 7 3 | 1 1 | 15 | | 0.016178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.695310 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.695310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.009494
|
||
|
||
Printed all double excitations greater than 0.199775
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.690274 18.783322
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.690274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.690270 18.783206
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.391842833354133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3610 %
|
||
|
||
Double Excitation Contribution : 4.6390 %
|
||
|
||
||T1||/||T2|| : 4.5339
|
||
|
||
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 | | 0.948500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.043404 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.147754 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.045452 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.045452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195306
|
||
|
||
Printed all double excitations greater than 0.043077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.746914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4100608826 11.1583242262
|
||
2 0.6426960172 17.4886482544
|
||
3 0.6461655786 17.5830598232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.672052105291016
|
||
@@ 5 2 -198.439416970693685
|
||
@@ 5 3 -198.435947409276054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.4179 %
|
||
|
||
||T1||/||T2|| : 13.8188
|
||
|
||
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 | | 0.988006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016879 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0652 % / 99.6534 %
|
||
|
||
||T1||/||T2|| : 0.0531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.029211 |
|
||
| 3 7 | 1 1 | 24 | | -0.029211 |
|
||
| 6 2 | 1 1 | 13 | | -0.018996 |
|
||
| 7 3 | 1 1 | 15 | | 0.018996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699974 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010609
|
||
|
||
|
||
Printed all double excitations greater than 0.199718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.2951 %
|
||
|
||
||T1||/||T2|| : 0.0803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.030498 |
|
||
| 3 7 | 1 1 | 24 | | 0.030498 |
|
||
| 5 1 | 1 1 | 1 | | 0.029203 |
|
||
| 5 1 | 1 2 | 7 | | 0.050910 |
|
||
| 6 2 | 1 1 | 13 | | -0.018237 |
|
||
| 7 3 | 1 1 | 15 | | -0.018237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698606 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.016008
|
||
|
||
|
||
Printed all double excitations greater than 0.199358
|
||
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= 0.646166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410170 11.161282
|
||
2 0.644379 17.534436
|
||
3 0.647836 17.628509
|
||
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= 0.647836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410168 11.161241
|
||
2 0.644351 17.533692
|
||
3 0.647809 17.627771
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.434304306057300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.4174 %
|
||
|
||
||T1||/||T2|| : 13.8264
|
||
|
||
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 | | 0.988011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0651 % / 99.6521 %
|
||
|
||
||T1||/||T2|| : 0.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.029299 |
|
||
| 3 7 | 1 1 | 24 | | -0.029299 |
|
||
| 6 2 | 1 1 | 13 | | -0.019032 |
|
||
| 7 3 | 1 1 | 15 | | 0.019032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010635
|
||
|
||
|
||
Printed all double excitations greater than 0.199717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.2962 %
|
||
|
||
||T1||/||T2|| : 0.0802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.030605 |
|
||
| 3 7 | 1 1 | 24 | | 0.030605 |
|
||
| 5 1 | 1 1 | 1 | | 0.029316 |
|
||
| 5 1 | 1 2 | 7 | | 0.050588 |
|
||
| 6 2 | 1 1 | 13 | | -0.018261 |
|
||
| 7 3 | 1 1 | 15 | | -0.018261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.698616 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.015994
|
||
|
||
|
||
Printed all double excitations greater than 0.199359
|
||
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= 0.644351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410171 11.161326
|
||
2 0.644408 17.535244
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.437704618273386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4796 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 0.4174 %
|
||
|
||
||T1||/||T2|| : 13.8264
|
||
|
||
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 | | 0.988011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016868 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.014427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0651 % / 99.6521 %
|
||
|
||
||T1||/||T2|| : 0.0532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.029299 |
|
||
| 3 7 | 1 1 | 24 | | -0.029299 |
|
||
| 6 2 | 1 1 | 13 | | -0.019032 |
|
||
| 7 3 | 1 1 | 15 | | 0.019032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.699975 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010635
|
||
|
||
|
||
Printed all double excitations greater than 0.199717
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410408 11.167782
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410408 11.167776
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.671704744313985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 0.4164 %
|
||
|
||
||T1||/||T2|| : 13.8416
|
||
|
||
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 | | 0.988018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016841 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014412
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.511221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4374517391 11.9036673446
|
||
2 0.9041874100 24.6041910118
|
||
3 1.4757554534 40.1573486416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.644661248850298
|
||
@@ 6 2 -198.177925577882576
|
||
@@ 6 3 -197.606357534528826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6339 %
|
||
|
||
Double Excitation Contribution : 14.3661 %
|
||
|
||
||T1||/||T2|| : 2.4415
|
||
|
||
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 | 5 | | 0.920041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076922 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.337683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.185077
|
||
|
||
Printed all double excitations greater than 0.075805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4154 %
|
||
|
||
Double Excitation Contribution : 89.5846 %
|
||
|
||
||T1||/||T2|| : 0.3410
|
||
|
||
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 | 5 | | 0.310486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.064546
|
||
|
||
Printed all double excitations greater than 0.189298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4312 %
|
||
|
||
Double Excitation Contribution : 88.5688 %
|
||
|
||
||T1||/||T2|| : 0.3593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.127831 |
|
||
| 1 6 | 2 1 | 15 | | 0.286396 |
|
||
| 5 2 | 1 1 | 5 | | 0.072208 |
|
||
| 5 2 | 2 1 | 6 | | -0.098368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.574076 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194354 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.653274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.067620
|
||
|
||
Printed all double excitations greater than 0.188222
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.475755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437536 11.905972
|
||
2 0.905220 24.632302
|
||
3 1.476477 40.176973
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.476477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437535 11.905929
|
||
2 0.905199 24.631725
|
||
3 1.476462 40.176576
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.605650959111557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6856 %
|
||
|
||
Double Excitation Contribution : 14.3144 %
|
||
|
||
||T1||/||T2|| : 2.4466
|
||
|
||
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 | 5 | | 0.920322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076904 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.336950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.185133
|
||
|
||
Printed all double excitations greater than 0.075669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4010 %
|
||
|
||
Double Excitation Contribution : 89.5990 %
|
||
|
||
||T1||/||T2|| : 0.3407
|
||
|
||
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 | 5 | | 0.310212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.064501
|
||
|
||
Printed all double excitations greater than 0.189313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5657 %
|
||
|
||
Double Excitation Contribution : 88.4343 %
|
||
|
||
||T1||/||T2|| : 0.3616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.130392 |
|
||
| 1 6 | 2 1 | 15 | | 0.287783 |
|
||
| 5 2 | 1 1 | 5 | | 0.072215 |
|
||
| 5 2 | 2 1 | 6 | | -0.097794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | 0.573659 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.194954 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.652096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.068017
|
||
|
||
Printed all double excitations greater than 0.188079
|
||
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= 0.905199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438768 11.939483
|
||
2 0.919580 25.023058
|
||
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= 0.919580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438738 11.938677
|
||
2 0.919263 25.014431
|
||
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= 0.919263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438739 11.938693
|
||
2 0.919271 25.014625
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.162842414160508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3750 %
|
||
|
||
Double Excitation Contribution : 13.6250 %
|
||
|
||
||T1||/||T2|| : 2.5178
|
||
|
||
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 | 5 | | 0.924064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076614 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.327043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.185876
|
||
|
||
Printed all double excitations greater than 0.073824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1883 %
|
||
|
||
Double Excitation Contribution : 89.8117 %
|
||
|
||
||T1||/||T2|| : 0.3368
|
||
|
||
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 | 5 | | 0.306158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.917319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.063838
|
||
|
||
Printed all double excitations greater than 0.189538
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439629 11.962918
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439628 11.962879
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.642485260157315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8167 %
|
||
|
||
Double Excitation Contribution : 13.1833 %
|
||
|
||
||T1||/||T2|| : 2.5662
|
||
|
||
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 | 5 | | 0.926452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076385 |
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.320559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.186351
|
||
|
||
Printed all double excitations greater than 0.072618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.452145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4079348314 11.1004714310
|
||
2 0.8251517669 22.4535217595
|
||
3 1.4451299546 39.3239864272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.674178156459249
|
||
@@ 6 2 -198.256961221042161
|
||
@@ 6 3 -197.636983033329187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 2.4752 %
|
||
|
||
||T1||/||T2|| : 6.1076
|
||
|
||
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 | 5 | | 0.979825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
|
||
Printed all double excitations greater than 0.032316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2546 % / 78.8648 %
|
||
|
||
||T1||/||T2|| : 0.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.125305 |
|
||
| 5 2 | 1 1 | 5 | | 0.416742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.089175
|
||
|
||
|
||
Printed all double excitations greater than 0.179019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
|
||
|
||
||T1||/||T2|| : 6.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.779120 |
|
||
| 5 2 | 2 1 | 6 | | -0.587177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034264 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036983 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197950
|
||
|
||
|
||
Printed all double excitations greater than 0.028559
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.445130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407942 11.100655
|
||
2 0.825374 22.459573
|
||
3 1.445138 39.324215
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.636974625445049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 2.4731 %
|
||
|
||
||T1||/||T2|| : 6.1101
|
||
|
||
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 | 5 | | 0.979835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.136030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
|
||
Printed all double excitations greater than 0.032303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8774 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2549 % / 78.8677 %
|
||
|
||
||T1||/||T2|| : 0.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.125345 |
|
||
| 5 2 | 1 1 | 5 | | 0.416680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.089168
|
||
|
||
|
||
Printed all double excitations greater than 0.179022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
|
||
|
||
||T1||/||T2|| : 6.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.779120 |
|
||
| 5 2 | 2 1 | 6 | | -0.587178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.063055 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034266 |
|
||
| 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.036982 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | 0.066369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197950
|
||
|
||
|
||
Printed all double excitations greater than 0.028559
|
||
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= 0.825374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408731 11.122140
|
||
2 0.842061 22.913634
|
||
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= 0.842061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408717 11.121768
|
||
2 0.841674 22.903103
|
||
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= 0.841674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408718 11.121771
|
||
2 0.841682 22.903344
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.240430566517972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 2.3224 %
|
||
|
||
||T1||/||T2|| : 6.2993
|
||
|
||
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 | 5 | | 0.980644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.130657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.197527
|
||
|
||
|
||
Printed all double excitations greater than 0.031357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6215 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2763 % / 79.1022 %
|
||
|
||
||T1||/||T2|| : 0.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.128305 |
|
||
| 5 2 | 1 1 | 5 | | 0.411765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.864779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.088592
|
||
|
||
|
||
Printed all double excitations greater than 0.179308
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409202 11.134959
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409202 11.134966
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.672910516167946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 2.2447 %
|
||
|
||
||T1||/||T2|| : 6.4037
|
||
|
||
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 | 5 | | 0.981062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.127798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
|
||
Printed all double excitations greater than 0.030858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.511221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4374517391 11.9036673446
|
||
2 0.9041874100 24.6041910118
|
||
3 1.4757554534 40.1573486416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.644661248850326
|
||
@@ 7 2 -198.177925577882604
|
||
@@ 7 3 -197.606357534528854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6339 %
|
||
|
||
Double Excitation Contribution : 14.3661 %
|
||
|
||
||T1||/||T2|| : 2.4415
|
||
|
||
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 | 6 | | 0.920041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076922 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.337683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.185077
|
||
|
||
Printed all double excitations greater than 0.075805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4154 %
|
||
|
||
Double Excitation Contribution : 89.5846 %
|
||
|
||
||T1||/||T2|| : 0.3410
|
||
|
||
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 | 6 | | 0.310486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.064546
|
||
|
||
Printed all double excitations greater than 0.189298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4312 %
|
||
|
||
Double Excitation Contribution : 88.5688 %
|
||
|
||
||T1||/||T2|| : 0.3593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.127831 |
|
||
| 1 7 | 2 1 | 16 | | 0.286396 |
|
||
| 5 3 | 1 1 | 6 | | 0.072208 |
|
||
| 5 3 | 2 1 | 7 | | -0.098368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.574076 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194354 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.653274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.067620
|
||
|
||
Printed all double excitations greater than 0.188222
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.475755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437536 11.905972
|
||
2 0.905220 24.632302
|
||
3 1.476477 40.176973
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.476477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.437535 11.905929
|
||
2 0.905199 24.631725
|
||
3 1.476462 40.176576
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.605650959111557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6856 %
|
||
|
||
Double Excitation Contribution : 14.3144 %
|
||
|
||
||T1||/||T2|| : 2.4466
|
||
|
||
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 | 6 | | 0.920322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076904 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.336950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.185133
|
||
|
||
Printed all double excitations greater than 0.075669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4010 %
|
||
|
||
Double Excitation Contribution : 89.5990 %
|
||
|
||
||T1||/||T2|| : 0.3407
|
||
|
||
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 | 6 | | 0.310212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.064501
|
||
|
||
Printed all double excitations greater than 0.189313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5657 %
|
||
|
||
Double Excitation Contribution : 88.4343 %
|
||
|
||
||T1||/||T2|| : 0.3616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.130392 |
|
||
| 1 7 | 2 1 | 16 | | 0.287783 |
|
||
| 5 3 | 1 1 | 6 | | 0.072215 |
|
||
| 5 3 | 2 1 | 7 | | -0.097794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | 0.573659 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.194954 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.652096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.068017
|
||
|
||
Printed all double excitations greater than 0.188079
|
||
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= 0.905199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438768 11.939483
|
||
2 0.919580 25.023058
|
||
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= 0.919580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438738 11.938677
|
||
2 0.919263 25.014431
|
||
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= 0.919263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438739 11.938693
|
||
2 0.919271 25.014625
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.162842414160508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3750 %
|
||
|
||
Double Excitation Contribution : 13.6250 %
|
||
|
||
||T1||/||T2|| : 2.5178
|
||
|
||
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 | 6 | | 0.924064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076614 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.327043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.185876
|
||
|
||
Printed all double excitations greater than 0.073824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1883 %
|
||
|
||
Double Excitation Contribution : 89.8117 %
|
||
|
||
||T1||/||T2|| : 0.3368
|
||
|
||
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 | 6 | | 0.306158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.917319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.063838
|
||
|
||
Printed all double excitations greater than 0.189538
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439629 11.962918
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.439629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.439628 11.962879
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.642485260157315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8167 %
|
||
|
||
Double Excitation Contribution : 13.1833 %
|
||
|
||
||T1||/||T2|| : 2.5662
|
||
|
||
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 | 6 | | 0.926452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076385 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.320559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.186351
|
||
|
||
Printed all double excitations greater than 0.072618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.452145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4079348314 11.1004714310
|
||
2 0.8251517669 22.4535217595
|
||
3 1.4451299546 39.3239864272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.674178156459220
|
||
@@ 7 2 -198.256961221042161
|
||
@@ 7 3 -197.636983033329187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 2.4752 %
|
||
|
||
||T1||/||T2|| : 6.1076
|
||
|
||
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 | 6 | | 0.979825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
|
||
Printed all double excitations greater than 0.032316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8806 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2546 % / 78.8648 %
|
||
|
||
||T1||/||T2|| : 0.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.125305 |
|
||
| 5 3 | 1 1 | 6 | | 0.416742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.089175
|
||
|
||
|
||
Printed all double excitations greater than 0.179019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
|
||
|
||
||T1||/||T2|| : 6.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.779120 |
|
||
| 5 3 | 2 1 | 7 | | -0.587177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034264 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066372 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197950
|
||
|
||
|
||
Printed all double excitations greater than 0.028559
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.445130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407942 11.100655
|
||
2 0.825374 22.459573
|
||
3 1.445138 39.324215
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.636974625445049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 2.4731 %
|
||
|
||
||T1||/||T2|| : 6.1101
|
||
|
||
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 | 6 | | 0.979835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.136030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.197374
|
||
|
||
|
||
Printed all double excitations greater than 0.032303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8774 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2549 % / 78.8677 %
|
||
|
||
||T1||/||T2|| : 0.4981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.125345 |
|
||
| 5 3 | 1 1 | 6 | | 0.416680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.089168
|
||
|
||
|
||
Printed all double excitations greater than 0.179022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.8725 %
|
||
|
||
||T1||/||T2|| : 6.9313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.779120 |
|
||
| 5 3 | 2 1 | 7 | | -0.587178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.063055 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034266 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | 0.066369 |
|
||
| 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.036982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197950
|
||
|
||
|
||
Printed all double excitations greater than 0.028559
|
||
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= 0.825374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408731 11.122140
|
||
2 0.842061 22.913634
|
||
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= 0.842061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408717 11.121768
|
||
2 0.841674 22.903103
|
||
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= 0.841674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408718 11.121771
|
||
2 0.841682 22.903344
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.240430566518000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1357 % / 2.3224 %
|
||
|
||
||T1||/||T2|| : 6.2993
|
||
|
||
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 | 6 | | 0.980644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.130657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.197527
|
||
|
||
|
||
Printed all double excitations greater than 0.031357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6215 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2763 % / 79.1022 %
|
||
|
||
||T1||/||T2|| : 0.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.128305 |
|
||
| 5 3 | 1 1 | 6 | | 0.411765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.864779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.088592
|
||
|
||
|
||
Printed all double excitations greater than 0.179308
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409202 11.134959
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409202 11.134966
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.672910516167974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1359 % / 2.2447 %
|
||
|
||
||T1||/||T2|| : 6.4037
|
||
|
||
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 | 6 | | 0.981062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.127798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
|
||
Printed all double excitations greater than 0.030858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.388671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6258556174 17.0303976641
|
||
2 0.9546373249 25.9770030289
|
||
3 1.3871294404 37.7457121505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.456257370533649
|
||
@@ 8 2 -198.127475663004873
|
||
@@ 8 3 -197.694983547545490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0663 %
|
||
|
||
Double Excitation Contribution : 99.9337 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.013993 |
|
||
| 3 6 | 1 1 | 8 | | 0.013993 |
|
||
| 6 3 | 1 1 | 5 | | 0.009455 |
|
||
| 7 2 | 1 1 | 3 | | -0.009455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.005150
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1912 %
|
||
|
||
Double Excitation Contribution : 99.8088 %
|
||
|
||
||T1||/||T2|| : 0.0438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.025574 |
|
||
| 3 6 | 1 1 | 8 | | -0.025574 |
|
||
| 6 3 | 1 1 | 5 | | -0.015282 |
|
||
| 7 2 | 1 1 | 3 | | -0.015282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.008746
|
||
|
||
Printed all double excitations greater than 0.199809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5059 %
|
||
|
||
Double Excitation Contribution : 3.4941 %
|
||
|
||
||T1||/||T2|| : 5.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.686820 |
|
||
| 3 6 | 1 1 | 8 | | 0.686820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196475
|
||
|
||
Printed all double excitations greater than 0.037385
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.387129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625889 17.031315
|
||
2 0.954740 25.979784
|
||
3 1.387128 37.745678
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.694984820474446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0663 %
|
||
|
||
Double Excitation Contribution : 99.9337 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.013995 |
|
||
| 3 6 | 1 1 | 8 | | 0.013995 |
|
||
| 6 3 | 1 1 | 5 | | 0.009455 |
|
||
| 7 2 | 1 1 | 3 | | -0.009455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700918 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.005150
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1912 %
|
||
|
||
Double Excitation Contribution : 99.8088 %
|
||
|
||
||T1||/||T2|| : 0.0438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.025574 |
|
||
| 3 6 | 1 1 | 8 | | -0.025574 |
|
||
| 6 3 | 1 1 | 5 | | -0.015282 |
|
||
| 7 2 | 1 1 | 3 | | -0.015282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696204 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.008746
|
||
|
||
Printed all double excitations greater than 0.199809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5059 %
|
||
|
||
Double Excitation Contribution : 3.4941 %
|
||
|
||
||T1||/||T2|| : 5.2554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.686820 |
|
||
| 3 6 | 1 1 | 8 | | 0.686820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.049305 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.077820 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.077820 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.049305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196475
|
||
|
||
Printed all double excitations greater than 0.037385
|
||
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= 0.954740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634579 17.267784
|
||
2 0.979812 26.662042
|
||
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= 0.979812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634113 17.255103
|
||
2 0.978527 26.627070
|
||
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= 0.978527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634137 17.255756
|
||
2 0.978593 26.628878
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.103519686493286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0684 %
|
||
|
||
Double Excitation Contribution : 99.9316 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.014293 |
|
||
| 3 6 | 1 1 | 8 | | 0.014293 |
|
||
| 6 3 | 1 1 | 5 | | 0.009543 |
|
||
| 7 2 | 1 1 | 3 | | -0.009543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700935 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.005230
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2257 %
|
||
|
||
Double Excitation Contribution : 99.7743 %
|
||
|
||
||T1||/||T2|| : 0.0476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.028235 |
|
||
| 3 6 | 1 1 | 8 | | -0.028235 |
|
||
| 6 3 | 1 1 | 5 | | -0.016177 |
|
||
| 7 2 | 1 1 | 3 | | -0.016177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695312 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.009502
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640182 17.420234
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640082 17.417513
|
||
|
||
Converged root to diff. 0.000100 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.442031139548078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0698 %
|
||
|
||
Double Excitation Contribution : 99.9302 %
|
||
|
||
||T1||/||T2|| : 0.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.014495 |
|
||
| 3 6 | 1 1 | 8 | | 0.014495 |
|
||
| 6 3 | 1 1 | 5 | | 0.009612 |
|
||
| 7 2 | 1 1 | 3 | | -0.009612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.700947 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.700947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.005285
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.345830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6313200432 17.1790922552
|
||
2 0.8626580916 23.4741207735
|
||
3 1.3439582137 36.5709633151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.450792944692239
|
||
@@ 8 2 -198.219454896259094
|
||
@@ 8 3 -197.738154774200240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.6643 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.028397 |
|
||
| 3 6 | 1 1 | 8 | | 0.028397 |
|
||
| 6 3 | 1 1 | 5 | | -0.018759 |
|
||
| 7 2 | 1 1 | 3 | | -0.018759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010392
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0814 % / 99.3520 %
|
||
|
||
||T1||/||T2|| : 0.0755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.042707 |
|
||
| 3 6 | 1 1 | 8 | | -0.042707 |
|
||
| 6 3 | 1 1 | 5 | | 0.027476 |
|
||
| 7 2 | 1 1 | 3 | | -0.027476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694919 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.015055
|
||
|
||
|
||
Printed all double excitations greater than 0.199433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3295 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 9.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.686968 |
|
||
| 3 6 | 1 1 | 8 | | 0.686968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021010
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.343958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631360 17.180171
|
||
2 0.862783 23.477529
|
||
3 1.343956 36.570905
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.738156922974269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.6643 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.028400 |
|
||
| 3 6 | 1 1 | 8 | | 0.028400 |
|
||
| 6 3 | 1 1 | 5 | | -0.018759 |
|
||
| 7 2 | 1 1 | 3 | | -0.018759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699980 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010393
|
||
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0813 % / 99.3519 %
|
||
|
||
||T1||/||T2|| : 0.0755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.042714 |
|
||
| 3 6 | 1 1 | 8 | | -0.042714 |
|
||
| 6 3 | 1 1 | 5 | | 0.027479 |
|
||
| 7 2 | 1 1 | 3 | | -0.027479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694916 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.015057
|
||
|
||
|
||
Printed all double excitations greater than 0.199432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3295 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 9.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.686968 |
|
||
| 3 6 | 1 1 | 8 | | 0.686968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.036625 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.036625 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.029257 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021010
|
||
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= 0.862783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640685 17.433929
|
||
2 0.890788 24.239569
|
||
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= 0.890788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640186 17.420348
|
||
2 0.889366 24.200873
|
||
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= 0.889366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.640211 17.421037
|
||
2 0.889438 24.202840
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.192674950333497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0653 % / 99.6559 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.029031 |
|
||
| 3 6 | 1 1 | 8 | | 0.029031 |
|
||
| 6 3 | 1 1 | 5 | | -0.018944 |
|
||
| 7 2 | 1 1 | 3 | | -0.018944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699977 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010561
|
||
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0815 % / 99.2467 %
|
||
|
||
||T1||/||T2|| : 0.0822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.047387 |
|
||
| 3 6 | 1 1 | 8 | | -0.047387 |
|
||
| 6 3 | 1 1 | 5 | | 0.029227 |
|
||
| 7 2 | 1 1 | 3 | | -0.029227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.693692 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.693692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.016393
|
||
|
||
|
||
Printed all double excitations greater than 0.199327
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.640211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644477 17.537122
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.644477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.644408 17.535224
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.437705345149709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0651 % / 99.6519 %
|
||
|
||
||T1||/||T2|| : 0.0533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.029314 |
|
||
| 3 6 | 1 1 | 8 | | 0.029314 |
|
||
| 6 3 | 1 1 | 5 | | -0.019038 |
|
||
| 7 2 | 1 1 | 3 | | -0.019038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.699975 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.699975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.010639
|
||
|
||
|
||
Printed all double excitations greater than 0.199717
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
Total MP2 energy: -199.0675964372
|
||
Total CC2 energy: -199.0709650402
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0932256 | 29.74818 | 239935.285 | 94.09 |
|
||
| ^1Ag | 2 | 1.5566790 | 42.35939 | 341651.551 | 98.10 |
|
||
| ^1Ag | 3 | 1.5901911 | 43.27130 | 349006.598 | 92.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9921623 | 26.99811 | 217754.447 | 99.04 |
|
||
| ^3Ag | 2 | 1.3986995 | 38.06055 | 306979.058 | 99.82 |
|
||
| ^3Ag | 3 | 1.4820057 | 40.32743 | 325262.645 | 99.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 |
|
||
| ^1B3u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 |
|
||
| ^1B3u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 |
|
||
| ^3B3u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 |
|
||
| ^3B3u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2700078 | 7.34729 | 59259.866 | 96.93 |
|
||
| ^1B2u | 2 | 1.3576475 | 36.94347 | 297969.183 | 95.38 |
|
||
| ^1B2u | 3 | 1.6618644 | 45.22163 | 364737.077 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2126239 | 5.78579 | 46665.560 | 99.12 |
|
||
| ^3B2u | 2 | 1.3287880 | 36.15816 | 291635.249 | 98.52 |
|
||
| ^3B2u | 3 | 1.6373603 | 44.55484 | 359359.053 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.5421590 | 41.96428 | 338464.777 | 99.03 |
|
||
| ^1B1g | 2 | 1.5566794 | 42.35940 | 341651.634 | 97.42 |
|
||
| ^1B1g | 3 | 1.5970760 | 43.45865 | 350517.655 | 92.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4820086 | 40.32751 | 325263.296 | 99.76 |
|
||
| ^3B1g | 2 | 1.5416896 | 41.95151 | 338361.760 | 99.41 |
|
||
| ^3B1g | 3 | 1.5940424 | 43.37610 | 349851.857 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7035591 | 19.14482 | 154413.374 | 97.27 |
|
||
| ^1B1u | 2 | 1.3910508 | 37.85242 | 305300.360 | 96.79 |
|
||
| ^1B1u | 3 | 1.4111429 | 38.39915 | 309710.064 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4183687 | 11.38439 | 91821.314 | 99.58 |
|
||
| ^3B1u | 2 | 1.2673185 | 34.48549 | 278144.255 | 99.27 |
|
||
| ^3B1u | 3 | 1.3433300 | 36.55387 | 294826.854 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 |
|
||
| ^1B2g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 |
|
||
| ^1B2g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 |
|
||
| ^3B2g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 |
|
||
| ^3B2g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4643020 | 12.63430 | 101902.511 | 95.67 |
|
||
| ^1B3g | 2 | 1.5197382 | 41.35418 | 333543.981 | 97.51 |
|
||
| ^1B3g | 3 | 1.5783769 | 42.94982 | 346413.691 | 90.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4199456 | 11.42730 | 92167.397 | 98.93 |
|
||
| ^3B3g | 2 | 1.4636997 | 39.82930 | 321244.959 | 99.36 |
|
||
| ^3B3g | 3 | 1.5747488 | 42.85109 | 345617.412 | 96.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3835115 | 37.64726 | 303645.665 | 96.99 |
|
||
| ^1Au | 2 | 1.3910520 | 37.85245 | 305300.631 | 96.79 |
|
||
| ^1Au | 3 | 1.7570252 | 47.81109 | 385622.459 | 94.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3433254 | 36.55374 | 294825.846 | 98.97 |
|
||
| ^3Au | 2 | 1.3839403 | 37.65893 | 303739.782 | 98.73 |
|
||
| ^3Au | 3 | 1.7338320 | 47.17997 | 380532.142 | 97.36 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.9777394312
|
||
2 ^1Ag -197.5142860202
|
||
3 ^1Ag -197.4807739580
|
||
1 ^3Ag -198.0788027659
|
||
2 ^3Ag -197.6722655242
|
||
3 ^3Ag -197.5889593713
|
||
1 ^1B3u -198.8009572229
|
||
2 ^1B3u -197.7133175339
|
||
3 ^1B3u -197.4091006251
|
||
1 ^3B3u -198.8583411003
|
||
2 ^3B3u -197.7421770640
|
||
3 ^3B3u -197.4336047014
|
||
1 ^1B2u -198.8009572229
|
||
2 ^1B2u -197.7133175339
|
||
3 ^1B2u -197.4091006251
|
||
1 ^3B2u -198.8583411003
|
||
2 ^3B2u -197.7421770640
|
||
3 ^3B2u -197.4336047014
|
||
1 ^1B1g -197.5288060309
|
||
2 ^1B1g -197.5142856433
|
||
3 ^1B1g -197.4738890766
|
||
1 ^3B1g -197.5889564057
|
||
2 ^3B1g -197.5292754109
|
||
3 ^3B1g -197.4769226780
|
||
1 ^1B1u -198.3674059343
|
||
2 ^1B1u -197.6799142323
|
||
3 ^1B1u -197.6598221438
|
||
1 ^3B1u -198.6525963486
|
||
2 ^3B1u -197.8036465518
|
||
3 ^3B1u -197.7276350371
|
||
1 ^1B2g -198.6066630314
|
||
2 ^1B2g -197.5512268286
|
||
3 ^1B2g -197.4925881133
|
||
1 ^3B2g -198.6510194775
|
||
2 ^3B2g -197.6072652948
|
||
3 ^3B2g -197.4962162273
|
||
1 ^1B3g -198.6066630314
|
||
2 ^1B3g -197.5512268286
|
||
3 ^1B3g -197.4925881133
|
||
1 ^3B3g -198.6510194775
|
||
2 ^3B3g -197.6072652948
|
||
3 ^3B3g -197.4962162273
|
||
1 ^1Au -197.6874535792
|
||
2 ^1Au -197.6799130011
|
||
3 ^1Au -197.3139398195
|
||
1 ^3Au -197.7276396325
|
||
2 ^3Au -197.6870247495
|
||
3 ^3Au -197.3371330121
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
Total RSTAR energy: -199.0709650402
|
||
Total CCSD energy: -199.0753331914
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6634264 | 18.05275 | 145605.259 | 0.15 |
|
||
| ^1Ag | 2 | 0.6731426 | 18.31714 | 147737.714 | 1.30 |
|
||
| ^1Ag | 3 | 1.0335905 | 28.12543 | 226846.887 | 80.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9823583 | 26.73133 | 215602.734 | 98.72 |
|
||
| ^3Ag | 2 | 1.3899515 | 37.82250 | 305059.090 | 99.64 |
|
||
| ^3Ag | 3 | 1.4737364 | 40.10241 | 323447.753 | 99.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 |
|
||
| ^1B3u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 |
|
||
| ^1B3u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 |
|
||
| ^3B3u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 |
|
||
| ^3B3u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2668593 | 7.26161 | 58568.851 | 95.49 |
|
||
| ^1B2u | 2 | 1.1865721 | 32.28827 | 260422.481 | 4.05 |
|
||
| ^1B2u | 3 | 1.3551401 | 36.87524 | 297418.868 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2097442 | 5.70743 | 46033.532 | 98.92 |
|
||
| ^3B2u | 2 | 1.1426804 | 31.09391 | 250789.348 | 9.65 |
|
||
| ^3B2u | 3 | 1.3236191 | 36.01751 | 290500.811 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6634257 | 18.05273 | 145605.105 | 0.08 |
|
||
| ^1B1g | 2 | 1.2675928 | 34.49295 | 278204.459 | 0.79 |
|
||
| ^1B1g | 3 | 1.5353527 | 41.77907 | 336970.964 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6439865 | 17.52376 | 141338.695 | 0.31 |
|
||
| ^3B1g | 2 | 1.1926940 | 32.45485 | 261766.067 | 2.24 |
|
||
| ^3B1g | 3 | 1.4737368 | 40.10242 | 323447.838 | 99.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7004170 | 19.05932 | 153723.762 | 95.82 |
|
||
| ^1B1u | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 |
|
||
| ^1B1u | 3 | 1.1908997 | 32.40603 | 261372.262 | 14.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4106044 | 11.17311 | 90117.248 | 99.51 |
|
||
| ^3B1u | 2 | 0.7440067 | 20.24545 | 163290.600 | 0.38 |
|
||
| ^3B1u | 3 | 0.7469143 | 20.32457 | 163928.740 | 0.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 |
|
||
| ^1B2g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 |
|
||
| ^1B2g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 |
|
||
| ^3B2g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 |
|
||
| ^3B2g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4464185 | 12.14767 | 97977.540 | 90.44 |
|
||
| ^1B3g | 2 | 1.0299478 | 28.02630 | 226047.402 | 8.18 |
|
||
| ^1B3g | 3 | 1.5112215 | 41.12243 | 331674.768 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4122666 | 11.21834 | 90482.056 | 98.27 |
|
||
| ^3B3g | 2 | 0.9577183 | 26.06084 | 210194.862 | 16.64 |
|
||
| ^3B3g | 3 | 1.4521453 | 39.51488 | 318709.049 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7400963 | 20.13904 | 162432.357 | 0.09 |
|
||
| ^1Au | 2 | 1.1808982 | 32.13388 | 259177.205 | 1.05 |
|
||
| ^1Au | 3 | 1.3886710 | 37.78766 | 304778.061 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7440069 | 20.24546 | 163290.643 | 0.38 |
|
||
| ^3Au | 2 | 1.0920345 | 29.71577 | 239673.875 | 2.50 |
|
||
| ^3Au | 3 | 1.3458298 | 36.62189 | 295375.498 | 99.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4119068084
|
||
2 ^1Ag -198.4021906298
|
||
3 ^1Ag -198.0417427141
|
||
1 ^3Ag -198.0929748451
|
||
2 ^3Ag -197.6853816925
|
||
3 ^3Ag -197.6015967790
|
||
1 ^1B3u -198.8084738681
|
||
2 ^1B3u -197.8887610518
|
||
3 ^1B3u -197.7201931049
|
||
1 ^3B3u -198.8655889828
|
||
2 ^3B3u -197.9326528319
|
||
3 ^3B3u -197.7517140913
|
||
1 ^1B2u -198.8084738681
|
||
2 ^1B2u -197.8887610518
|
||
3 ^1B2u -197.7201931049
|
||
1 ^3B2u -198.8655889828
|
||
2 ^3B2u -197.9326528319
|
||
3 ^3B2u -197.7517140913
|
||
1 ^1B1g -198.4119075117
|
||
2 ^1B1g -197.8077403953
|
||
3 ^1B1g -197.5399804954
|
||
1 ^3B1g -198.4313467068
|
||
2 ^3B1g -197.8826392235
|
||
3 ^3B1g -197.6015963917
|
||
1 ^1B1u -198.3749161883
|
||
2 ^1B1u -197.8944349445
|
||
3 ^1B1u -197.8844335290
|
||
1 ^3B1u -198.6647287926
|
||
2 ^3B1u -198.3313264692
|
||
3 ^3B1u -198.3284188894
|
||
1 ^1B2g -198.6289146687
|
||
2 ^1B2g -198.0453854337
|
||
3 ^1B2g -197.5641117406
|
||
1 ^3B2g -198.6630666058
|
||
2 ^3B2g -198.1176149229
|
||
3 ^3B2g -197.6231879038
|
||
1 ^1B3g -198.6289146687
|
||
2 ^1B3g -198.0453854337
|
||
3 ^1B3g -197.5641117406
|
||
1 ^3B3g -198.6630666058
|
||
2 ^3B3g -198.1176149229
|
||
3 ^3B3g -197.6231879038
|
||
1 ^1Au -198.3352369093
|
||
2 ^1Au -197.8944349445
|
||
3 ^1Au -197.6866621561
|
||
1 ^3Au -198.3313262710
|
||
2 ^3Au -197.9832986538
|
||
3 ^3Au -197.7295033846
|
||
|
||
|
||
Total SCF energy: -198.6845117265
|
||
Total RSTAR energy: -199.0753331914
|
||
Total CC3 energy: -199.0821129879
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5499163 | 14.96398 | 120692.675 | 0.12 |
|
||
| ^1Ag | 2 | 0.5656867 | 15.39312 | 124153.883 | 0.88 |
|
||
| ^1Ag | 3 | 0.9880001 | 26.88485 | 216840.958 | 64.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9817565 | 26.71495 | 215470.649 | 98.57 |
|
||
| ^3Ag | 2 | 1.3868541 | 37.73822 | 304379.291 | 99.57 |
|
||
| ^3Ag | 3 | 1.4696647 | 39.99161 | 322554.122 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 |
|
||
| ^1B3u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 |
|
||
| ^1B3u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 |
|
||
| ^3B3u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 |
|
||
| ^3B3u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2657104 | 7.23035 | 58316.697 | 94.70 |
|
||
| ^1B2u | 2 | 1.0712634 | 29.15056 | 235115.142 | 3.08 |
|
||
| ^1B2u | 3 | 1.3493290 | 36.71711 | 296143.472 | 88.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2097267 | 5.70695 | 46029.698 | 98.77 |
|
||
| ^3B2u | 2 | 1.0274606 | 27.95862 | 225501.530 | 6.69 |
|
||
| ^3B2u | 3 | 1.3079639 | 35.59151 | 287064.899 | 81.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5499158 | 14.96397 | 120692.575 | 0.06 |
|
||
| ^1B1g | 2 | 1.0786008 | 29.35022 | 236725.521 | 0.22 |
|
||
| ^1B1g | 3 | 1.5316028 | 41.67703 | 336147.953 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.5242369 | 14.26521 | 115056.696 | 0.23 |
|
||
| ^3B1g | 2 | 1.0093024 | 27.46451 | 221516.260 | 0.70 |
|
||
| ^3B1g | 3 | 1.4696648 | 39.99161 | 322554.133 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6902702 | 18.78321 | 151496.786 | 95.36 |
|
||
| ^1B1u | 2 | 0.9785900 | 26.62879 | 214775.683 | 0.23 |
|
||
| ^1B1u | 3 | 1.0220430 | 27.81120 | 224312.509 | 5.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4104082 | 11.16778 | 90074.197 | 99.48 |
|
||
| ^3B1u | 2 | 0.6444084 | 17.53524 | 141431.288 | 0.28 |
|
||
| ^3B1u | 3 | 0.6478087 | 17.62777 | 142177.570 | 0.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 |
|
||
| ^1B2g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 |
|
||
| ^1B2g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 |
|
||
| ^3B2g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 |
|
||
| ^3B2g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4396277 | 11.96288 | 96487.133 | 86.82 |
|
||
| ^1B3g | 2 | 0.9192706 | 25.01462 | 201756.568 | 10.19 |
|
||
| ^1B3g | 3 | 1.4764620 | 40.17658 | 324045.957 | 11.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4092025 | 11.13497 | 89809.561 | 97.62 |
|
||
| ^3B3g | 2 | 0.8416824 | 22.90334 | 184727.937 | 19.62 |
|
||
| ^3B3g | 3 | 1.4451384 | 39.32422 | 317171.206 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6400818 | 17.41751 | 140481.726 | 0.07 |
|
||
| ^1Au | 2 | 0.9785933 | 26.62888 | 214776.402 | 0.23 |
|
||
| ^1Au | 3 | 1.3871282 | 37.74568 | 304439.440 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6444076 | 17.53522 | 141431.129 | 0.28 |
|
||
| ^3Au | 2 | 0.8894380 | 24.20284 | 195209.084 | 0.67 |
|
||
| ^3Au | 3 | 1.3439561 | 36.57090 | 294964.259 | 98.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5321966912
|
||
2 ^1Ag -198.5164262678
|
||
3 ^1Ag -198.0941128799
|
||
1 ^3Ag -198.1003564658
|
||
2 ^3Ag -197.6952588792
|
||
3 ^3Ag -197.6124482558
|
||
1 ^1B3u -198.8164025638
|
||
2 ^1B3u -198.0108495684
|
||
3 ^1B3u -197.7327840325
|
||
1 ^3B3u -198.8723862521
|
||
2 ^3B3u -198.0546524096
|
||
3 ^3B3u -197.7741490586
|
||
1 ^1B2u -198.8164025638
|
||
2 ^1B2u -198.0108495684
|
||
3 ^1B2u -197.7327840325
|
||
1 ^3B2u -198.8723862521
|
||
2 ^3B2u -198.0546524096
|
||
3 ^3B2u -197.7741490586
|
||
1 ^1B1g -198.5321971488
|
||
2 ^1B1g -198.0035121434
|
||
3 ^1B1g -197.5505102060
|
||
1 ^3B1g -198.5578761018
|
||
2 ^3B1g -198.0728106362
|
||
3 ^3B1g -197.6124482058
|
||
1 ^1B1u -198.3918428334
|
||
2 ^1B1u -198.1035229652
|
||
3 ^1B1u -198.0600699853
|
||
1 ^3B1u -198.6717047443
|
||
2 ^3B1u -198.4377046183
|
||
3 ^3B1u -198.4343043061
|
||
1 ^1B2g -198.6424852602
|
||
2 ^1B2g -198.1628424142
|
||
3 ^1B2g -197.6056509591
|
||
1 ^3B2g -198.6729105162
|
||
2 ^3B2g -198.2404305665
|
||
3 ^3B2g -197.6369746254
|
||
1 ^1B3g -198.6424852602
|
||
2 ^1B3g -198.1628424142
|
||
3 ^1B3g -197.6056509591
|
||
1 ^3B3g -198.6729105162
|
||
2 ^3B3g -198.2404305665
|
||
3 ^3B3g -197.6369746254
|
||
1 ^1Au -198.4420311395
|
||
2 ^1Au -198.1035196865
|
||
3 ^1Au -197.6949848205
|
||
1 ^3Au -198.4377053451
|
||
2 ^3Au -198.1926749503
|
||
3 ^3Au -197.7381569230
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1518.332 278.898
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:06:36 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 19 seconds
|
||
Total wall time used in DALTON: 4 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:06:36 2019
|
||
Host name : nazare078.cluster
|